2-amino-6-[(2-chloro-3-hydroxy-4-methoxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

C15H17ClN4O3 — CID 135917453

IUPAC2-amino-6-[(2-chloro-3-hydroxy-4-methoxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCOc1ccc(CN2CCc3nc(N)[nH]c(=O)c3C2)c(Cl)c1O
InChIInChI=1S/C15H17ClN4O3/c1-23-11-3-2-8(12(16)13(11)21)6-20-5-4-10-9(7-20)14(22)19-15(17)18-10/h2-3,21H,4-7H2,1H3,(H3,17,18,19,22)
InChIKeyVCRMNEPPPRRICJ-UHFFFAOYSA-N
MW336.78 g/mol
LogP1.28
Rot. Bonds3

About 2-amino-6-[(2-chloro-3-hydroxy-4-methoxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

2-amino-6-[(2-chloro-3-hydroxy-4-methoxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 135917453) has the molecular formula C15H17ClN4O3 and a molecular weight of 336.78 g/mol. Its IUPAC name is 2-amino-6-[(2-chloro-3-hydroxy-4-methoxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-amino-6-[(2-chloro-3-hydroxy-4-methoxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID135917453
Molecular FormulaC15H17ClN4O3
Molecular Weight336.78 g/mol
Exact Mass336.10
IUPAC Name2-amino-6-[(2-chloro-3-hydroxy-4-methoxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCOc1ccc(CN2CCc3nc(N)[nH]c(=O)c3C2)c(Cl)c1O
InChIInChI=1S/C15H17ClN4O3/c1-23-11-3-2-8(12(16)13(11)21)6-20-5-4-10-9(7-20)14(22)19-15(17)18-10/h2-3,21H,4-7H2,1H3,(H3,17,18,19,22)
InChIKeyVCRMNEPPPRRICJ-UHFFFAOYSA-N
XLogP1.28
TPSA104.47 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.78
LogP ≤ 51.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

7-[(2-Chloro-3,4-dimethoxyphenyl)methyl]-2-(4-methylpiperazin-1-YL)-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-D]azepin-4-one
CID 136665531
7-(2-chloro-3,4-dimethoxybenzyl)-2-(dimethylamino)-3,5,6,7,8,9-hexahydro-4H-pyrimido[4,5-d]azepin-4-one
CID 136665809
7-[(2-Chloro-3,4-dimethoxyphenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135864126
7-[(2-Chloro-3-hydroxy-4-methoxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135864159
7-[(2-Chloro-3-hydroxy-4-methoxyphenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135864166
7-[(3-Chloro-4-hydroxy-5-methoxyphenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865404
6-[(2-Chloro-3,4-dimethoxyphenyl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135917410
6-[(2-Chloro-3-hydroxy-4-methoxyphenyl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135917450
6-[(2-Chloro-3-hydroxy-4-methoxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135917462
6-[(3-Chloro-4,5-dimethoxyphenyl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135918647
6-[(3-Chloro-4-hydroxy-5-methoxyphenyl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135918687
6-[(3-Chloro-4-hydroxy-5-methoxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135918699

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-[(2-chloro-3-hydroxy-4-methoxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 2-amino-6-[(2-chloro-3-hydroxy-4-methoxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 135917453) is 2-amino-6-[(2-chloro-3-hydroxy-4-methoxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-amino-6-[(2-chloro-3-hydroxy-4-methoxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 2-amino-6-[(2-chloro-3-hydroxy-4-methoxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is COc1ccc(CN2CCc3nc(N)[nH]c(=O)c3C2)c(Cl)c1O.
What is the InChIKey of 2-amino-6-[(2-chloro-3-hydroxy-4-methoxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is VCRMNEPPPRRICJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN4O3/c1-23-11-3-2-8(12(16)13(11)21)6-20-5-4-10-9(7-20)14(22)19-15(17)18-10/h2-3,21H,4-7H2,1H3,(H3,17,18,19,22).
What are the key properties of 2-amino-6-[(2-chloro-3-hydroxy-4-methoxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
2-amino-6-[(2-chloro-3-hydroxy-4-methoxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 336.78 g/mol, XLogP of 1.28, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-[(2-chloro-3-hydroxy-4-methoxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 135917453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).