2-(4-chlorophenyl)-6-[(2-hydroxy-3-nitrophenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

C20H17ClN4O4 — CID 135918004

IUPAC2-(4-chlorophenyl)-6-[(2-hydroxy-3-nitrophenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(-c2ccc(Cl)cc2)nc2c1CN(Cc1cccc([N+](=O)[O-])c1O)CC2
InChIInChI=1S/C20H17ClN4O4/c21-14-6-4-12(5-7-14)19-22-16-8-9-24(11-15(16)20(27)23-19)10-13-2-1-3-17(18(13)26)25(28)29/h1-7,26H,8-11H2,(H,22,23,27)
InChIKeyXUEHTVFNRMGSBW-UHFFFAOYSA-N
MW412.83 g/mol
LogP3.26
Rot. Bonds4

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

2-(4-chlorophenyl)-6-[(2-hydroxy-3-nitrophenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 135918004) has the molecular formula C20H17ClN4O4 and a molecular weight of 412.83 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-6-[(2-hydroxy-3-nitrophenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(4-chlorophenyl)-6-[(2-hydroxy-3-nitrophenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID135918004
Molecular FormulaC20H17ClN4O4
Molecular Weight412.83 g/mol
Exact Mass412.09
IUPAC Name2-(4-chlorophenyl)-6-[(2-hydroxy-3-nitrophenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(-c2ccc(Cl)cc2)nc2c1CN(Cc1cccc([N+](=O)[O-])c1O)CC2
InChIInChI=1S/C20H17ClN4O4/c21-14-6-4-12(5-7-14)19-22-16-8-9-24(11-15(16)20(27)23-19)10-13-2-1-3-17(18(13)26)25(28)29/h1-7,26H,8-11H2,(H,22,23,27)
InChIKeyXUEHTVFNRMGSBW-UHFFFAOYSA-N
XLogP3.26
TPSA112.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.83
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-[(3-tert-butyl-2-hydroxyphenyl)methyl]-2-(4-chlorophenyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135919201
2-(4-chlorophenyl)-6-[(2,4-dinitrophenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135917084
2-(4-aminophenyl)-6-[(3-fluoro-2-hydroxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135919038
6-[(3-chloro-5-fluoro-2-hydroxyphenyl)methyl]-2-(4-chlorophenyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135918801
6-benzyl-2-(4-chlorophenyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 137091053
2-(4-chlorophenyl)-6-[(2,3-diethoxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135916644
6-[(2,3-dihydroxyphenyl)methyl]-2-pyrimidin-5-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135916679
2-(4-chlorophenyl)-7-[(3-ethoxy-2-hydroxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865598
6-[(3-tert-butyl-2-hydroxyphenyl)methyl]-2-phenyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135919188
6-[(4-chloro-2-nitrophenyl)methyl]-2-(2,3,4,5-tetrahydropyridin-6-yl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135919407
2-(4-chlorophenyl)-6-[(2-chloro-1,3-thiazol-5-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135943038
6-[(2,4-dichlorophenyl)methyl]-2-phenyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135916891

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-6-[(2-hydroxy-3-nitrophenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 2-(4-chlorophenyl)-6-[(2-hydroxy-3-nitrophenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 135918004) is 2-(4-chlorophenyl)-6-[(2-hydroxy-3-nitrophenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-(4-chlorophenyl)-6-[(2-hydroxy-3-nitrophenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 2-(4-chlorophenyl)-6-[(2-hydroxy-3-nitrophenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is O=c1[nH]c(-c2ccc(Cl)cc2)nc2c1CN(Cc1cccc([N+](=O)[O-])c1O)CC2.
What is the InChIKey of 2-(4-chlorophenyl)-6-[(2-hydroxy-3-nitrophenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is XUEHTVFNRMGSBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN4O4/c21-14-6-4-12(5-7-14)19-22-16-8-9-24(11-15(16)20(27)23-19)10-13-2-1-3-17(18(13)26)25(28)29/h1-7,26H,8-11H2,(H,22,23,27).
What are the key properties of 2-(4-chlorophenyl)-6-[(2-hydroxy-3-nitrophenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
2-(4-chlorophenyl)-6-[(2-hydroxy-3-nitrophenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 412.83 g/mol, XLogP of 3.26, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-6-[(2-hydroxy-3-nitrophenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 135918004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).