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

C20H16ClFN4O3 — CID 135919778

IUPAC2-(4-chlorophenyl)-6-[(4-fluoro-3-nitrophenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(-c2ccc(Cl)cc2)nc2c1CN(Cc1ccc(F)c([N+](=O)[O-])c1)CC2
InChIInChI=1S/C20H16ClFN4O3/c21-14-4-2-13(3-5-14)19-23-17-7-8-25(11-15(17)20(27)24-19)10-12-1-6-16(22)18(9-12)26(28)29/h1-6,9H,7-8,10-11H2,(H,23,24,27)
InChIKeyJTAWHEFGXRWFGA-UHFFFAOYSA-N
MW414.82 g/mol
LogP3.70
Rot. Bonds4

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

2-(4-chlorophenyl)-6-[(4-fluoro-3-nitrophenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 135919778) has the molecular formula C20H16ClFN4O3 and a molecular weight of 414.82 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-6-[(4-fluoro-3-nitrophenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(4-chlorophenyl)-6-[(4-fluoro-3-nitrophenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID135919778
Molecular FormulaC20H16ClFN4O3
Molecular Weight414.82 g/mol
Exact Mass414.09
IUPAC Name2-(4-chlorophenyl)-6-[(4-fluoro-3-nitrophenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(-c2ccc(Cl)cc2)nc2c1CN(Cc1ccc(F)c([N+](=O)[O-])c1)CC2
InChIInChI=1S/C20H16ClFN4O3/c21-14-4-2-13(3-5-14)19-23-17-7-8-25(11-15(17)20(27)24-19)10-12-1-6-16(22)18(9-12)26(28)29/h1-6,9H,7-8,10-11H2,(H,23,24,27)
InChIKeyJTAWHEFGXRWFGA-UHFFFAOYSA-N
XLogP3.70
TPSA92.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.82
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-6-[(4-fluoro-3-nitrophenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 2-(4-chlorophenyl)-6-[(4-fluoro-3-nitrophenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 135919778) is 2-(4-chlorophenyl)-6-[(4-fluoro-3-nitrophenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-(4-chlorophenyl)-6-[(4-fluoro-3-nitrophenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 2-(4-chlorophenyl)-6-[(4-fluoro-3-nitrophenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is O=c1[nH]c(-c2ccc(Cl)cc2)nc2c1CN(Cc1ccc(F)c([N+](=O)[O-])c1)CC2.
What is the InChIKey of 2-(4-chlorophenyl)-6-[(4-fluoro-3-nitrophenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is JTAWHEFGXRWFGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClFN4O3/c21-14-4-2-13(3-5-14)19-23-17-7-8-25(11-15(17)20(27)24-19)10-12-1-6-16(22)18(9-12)26(28)29/h1-6,9H,7-8,10-11H2,(H,23,24,27).
What are the key properties of 2-(4-chlorophenyl)-6-[(4-fluoro-3-nitrophenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
2-(4-chlorophenyl)-6-[(4-fluoro-3-nitrophenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 414.82 g/mol, XLogP of 3.70, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-6-[(4-fluoro-3-nitrophenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 135919778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).