Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 7Ingredient: 1Target: 12Links: 19
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 31170
- Core Entity Id
- 37832
- Source Entity Count
- 1
- Preferred Name
- Pyrimidinone
- Name En
- Pubchem Id
- 68401
- Smiles Canonical
- C1=CNC(=O)N=C1
- Molecular Formula
- C4H4N2O
- Molecular Weight
- 96.0890
- Inchikey
- VTGOHKSTWXHQJK-UHFFFAOYSA-N
- Inchi
- InChI=1S/C4H4N2O/c7-4-5-2-1-3-6-4/h1-3H,(H,5,6,7)
- Isomeric Smiles
- C1=CNC(=O)N=C1
- Cas Id
- Ob Score
- Mol Logp
- -0.2301
- Num H Donors
- 1
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.4850
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Pyrimidinone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Pyrimidinone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Pyrimidinone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Pyrimidinone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
pyrimidinone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(1R,2S,5R)-Menthyl-(2R,5S)-5-(4-amino-2-oxo-2H-pyrimidin-1-yl)-[1,3]oxathiolane-2-carboxylic acid
Role
alias
Source
TCMBank
Preferred
No
Name
(1R,2S,5R)-menthyl-5R-hydroxy-[1,3-oxathiolane-2R-
Role
alias
Source
TCMBank
Preferred
No
Name
(2R-Cis)-4-AMINO-1-[2(2-
Role
alias
Source
TCMBank
Preferred
No
Name
(5-methyl-2-propan-2-yl-cyclohexyl) 5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-1,3-oxathiolane-2-carboxylate
Role
alias
Source
TCMBank
Preferred
No
Name
1,3-Oxathiolane-2-carboxylicacid, 5-(4-amino-2-oxo-1(2H)-pyrimidinyl)-,5-methyl-2-(1-methylethyl)cyclohexyl ester, [1R-[1a(2S*,5R*),2b,5b]]- (9CI)
Role
alias
Source
TCMBank
Preferred
No
Name
126A736
Role
alias
Source
TCMBank
Preferred
No
Name
147027-10-9
Role
alias
Source
TCMBank
Preferred
No
Name
147126-73-6
Role
alias
Source
TCMBank
Preferred
No
Name
1H-Pyrimidin-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
1H-Pyrimidin-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
2(1H)-Pyrimidinone
Role
alias
Source
HERB_v2
Preferred
No
Name
2(1H)-Pyrimidinone
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Hydroxypyrimidine
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Hydroxypyrimidine
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-ISOPROPYL-5-METHYLCYCLOHEXYL 5-(4-AMINO-2-OXOPYRIMIDIN-1-YL)-1,3-OXATHIOLANE-2-CARBOXYLATE
Role
alias
Source
TCMBank
Preferred
No
Name
2-Oxopyrimidine
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Oxopyrimidine
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Pyrimidinol
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Pyrimidinol
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-isopropyl-5-methylcyclohexyl 5-(4-amino-2-oxopyrimidin-1(2H)-yl)-1,3-oxathiolane-2-carboxylate
Role
alias
Source
TCMBank
Preferred
No
Name
2-pyrimidone
Role
alias
Source
HERB_v2
Preferred
No
Name
2-pyrimidone
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-(4-amino-2-oxo-1(2h)-pyrimidinyl)-1,3-oxathiolane-2-carboxylic acid 5-methyl-2-(1-methylethyl)cyclohexyl ester
Role
alias
Source
TCMBank
Preferred
No
Name
5-(4-amino-2-oxo-1-pyrimidinyl)-1,3-oxathiolane-2-carboxylic acid (5-methyl-2-propan-2-ylcyclohexyl) ester
Role
alias
Source
TCMBank
Preferred
No
Name
51953-13-0
Role
alias
Source
HERB_v2
Preferred
No
Name
51953-13-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
557-01-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
557-01-7
Role
alias
Source
HERB_v2
Preferred
No
Name
A808589
Role
alias
Source
TCMBank
Preferred
No
Name
AC-18951
Role
alias
Source
TCMBank
Preferred
No
Name
ACMC-1C1HG
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS015895305
Role
alias
Source
TCMBank
Preferred
No
Name
BG01669627
Role
alias
Source
TCMBank
Preferred
No
Name
C18H27N3O4S
Role
alias
Source
TCMBank
Preferred
No
Name
CA0097
Role
alias
Source
TCMBank
Preferred
No
Name
CARBOXYMENTHOLYL)-1,3-
Role
alias
Source
TCMBank
Preferred
No
Name
CTK4C5269
Role
alias
Source
TCMBank
Preferred
No
Name
DA-16835
Role
alias
Source
TCMBank
Preferred
No
Name
FT-0652021
Role
alias
Source
TCMBank
Preferred
No
Name
FT-0658688
Role
alias
Source
TCMBank
Preferred
No
Name
I06-0807
Role
alias
Source
TCMBank
Preferred
No
Name
I06-0808
Role
alias
Source
TCMBank
Preferred
No
Name
J-500328
Role
alias
Source
TCMBank
Preferred
No
Name
KB-195824
Role
alias
Source
TCMBank
Preferred
No
Name
OXATHIOLAN-5-YL]-2-(1H)-
Role
alias
Source
TCMBank
Preferred
No
Name
Pyrimidin-2(1H)-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
Pyrimidin-2(1H)-one
Role
alias
Source
HERB_v2
Preferred
No
Name
QMYKWNYBSBURDT-UHFFFAOYSA-N
Role
alias
Source
TCMBank
Preferred
No
Name
S025
Role
alias
Source
TCMBank
Preferred
No
Name
SC-16316
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL2320654
Role
alias
Source
TCMBank
Preferred
No
Name
VC30624
Role
alias
Source
TCMBank
Preferred
No
Name
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-1,3-oxathiolan
Role
alias
Source
TCMBank
Preferred
No
Name
[1R-[1-A(2S*,5R*),2beta,5beta]]-5-(4-Amino-2-oxo-1(2H)-pyrimidinyl)-1,3-oxathiolane-2-carboxylic acid 5-methyl-2-(1-methylethyl)cyclohexyl ester
Role
alias
Source
TCMBank
Preferred
No
Name
pyrimidin-2-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
pyrimidin-2-ol
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(1R,2S,5R)-Menthyl-(2R,5S)-5-(4-amino-2-oxo-2H-pyrimidin-1-yl)-[1,3]oxathiolane-2-carboxylic acid(1R,2S,5R)-menthyl-5R-hydroxy-[1,3-oxathiolane-2R-(2R-Cis)-4-AMINO-1-[2(2-(5-methyl-2-propan-2-yl-cyclohexyl) 5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-1,3-oxathiolane-2-carboxylate1,3-Oxathiolane-2-carboxylicacid, 5-(4-amino-2-oxo-1(2H)-pyrimidinyl)-,5-methyl-2-(1-methylethyl)cyclohexyl ester, [1R-[1a(2S*,5R*),2b,5b]]- (9CI)126A736147027-10-9147126-73-61H-Pyrimidin-2-one2(1H)-Pyrimidinone2-Hydroxypyrimidine2-ISOPROPYL-5-METHYLCYCLOHEXYL 5-(4-AMINO-2-OXOPYRIMIDIN-1-YL)-1,3-OXATHIOLANE-2-CARBOXYLATE2-Oxopyrimidine2-Pyrimidinol2-isopropyl-5-methylcyclohexyl 5-(4-amino-2-oxopyrimidin-1(2H)-yl)-1,3-oxathiolane-2-carboxylate2-pyrimidone5-(4-amino-2-oxo-1(2h)-pyrimidinyl)-1,3-oxathiolane-2-carboxylic acid 5-methyl-2-(1-methylethyl)cyclohexyl ester5-(4-amino-2-oxo-1-pyrimidinyl)-1,3-oxathiolane-2-carboxylic acid (5-methyl-2-propan-2-ylcyclohexyl) ester51953-13-0557-01-7A808589AC-18951ACMC-1C1HGAKOS015895305BG01669627C18H27N3O4SCA0097CARBOXYMENTHOLYL)-1,3-CTK4C5269DA-16835FT-0652021FT-0658688I06-0807I06-0808J-500328KB-195824OXATHIOLAN-5-YL]-2-(1H)-Pyrimidin-2(1H)-oneQMYKWNYBSBURDT-UHFFFAOYSA-NS025SC-16316SCHEMBL2320654VC30624[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-1,3-oxathiolan[1R-[1-A(2S*,5R*),2beta,5beta]]-5-(4-Amino-2-oxo-1(2H)-pyrimidinyl)-1,3-oxathiolane-2-carboxylic acid 5-methyl-2-(1-methylethyl)cyclohexyl esterpyrimidin-2-ol
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN041386
Tcmid
18248
Sym Map
SMIT17386
Pub Chem
68401
Tcmbank
TCMBANKIN005177
Etcm Ingredient
Pyrimidinone
Itcmdb Generated
ITX-INGREDIENT-36FD21C173BC
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C4H4N2O/c7-4-5-2-1-3-6-4/h1-3H,(H,5,6,7)
Mol Wt
96.08899999999998
Smiles
C1=CNC(=O)N=C1
Mol Log P
-0.2301
Version
v1,v2
In Ch Ikey
VTGOHKSTWXHQJK-UHFFFAOYSA-N
Suppress
0
Num Hdonors
1
Drug Likeness
0.485
Num Hacceptors
2
Isomeric Smiles
C1=CNC(=O)N=C1
Canonical Smiles
C1=CNC(=O)N=C1
Herb Alias Names
2-Hydroxypyrimidinepyrimidin-2-ol557-01-72-Pyrimidinol51953-13-01H-Pyrimidin-2-one2-Oxopyrimidine2(1H)-Pyrimidinone2-pyrimidonePyrimidin-2(1H)-one
Molecular Weight
524.190
Molecular Weight
96.09 g/mol
Molecular Formula
C31H28N2O6
Molecular Formula
C4H4N2O
Molecular Formula
C4H4N2O
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.962
Quantitative Estimate Of Drug Likeness（Qed）
0.424