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

C20H16ClN5O5 — CID 135917084

IUPAC2-(4-chlorophenyl)-6-[(2,4-dinitrophenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(-c2ccc(Cl)cc2)nc2c1CN(Cc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])CC2
InChIInChI=1S/C20H16ClN5O5/c21-14-4-1-12(2-5-14)19-22-17-7-8-24(11-16(17)20(27)23-19)10-13-3-6-15(25(28)29)9-18(13)26(30)31/h1-6,9H,7-8,10-11H2,(H,22,23,27)
InChIKeyAEQFUJMTHQNTEG-UHFFFAOYSA-N
MW441.83 g/mol
LogP3.46
Rot. Bonds5

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

2-(4-chlorophenyl)-6-[(2,4-dinitrophenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 135917084) has the molecular formula C20H16ClN5O5 and a molecular weight of 441.83 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-6-[(2,4-dinitrophenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(4-chlorophenyl)-6-[(2,4-dinitrophenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID135917084
Molecular FormulaC20H16ClN5O5
Molecular Weight441.83 g/mol
Exact Mass441.08
IUPAC Name2-(4-chlorophenyl)-6-[(2,4-dinitrophenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(-c2ccc(Cl)cc2)nc2c1CN(Cc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])CC2
InChIInChI=1S/C20H16ClN5O5/c21-14-4-1-12(2-5-14)19-22-17-7-8-24(11-16(17)20(27)23-19)10-13-3-6-15(25(28)29)9-18(13)26(30)31/h1-6,9H,7-8,10-11H2,(H,22,23,27)
InChIKeyAEQFUJMTHQNTEG-UHFFFAOYSA-N
XLogP3.46
TPSA135.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.83
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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Related Compounds

6-[(2,4-dinitrophenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135917082
2-(4-chlorophenyl)-6-[(2-hydroxy-3-nitrophenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135918004
6-[(2-chloro-5-nitrophenyl)methyl]-2-pyridin-4-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135917554
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
6-benzyl-2-(4-chlorophenyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 137091053
6-[(2,4-dichlorophenyl)methyl]-2-phenyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135916891
2-(4-chlorophenyl)-6-[(3,4-dichlorophenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135918282
6-[(2-chloro-5-nitrophenyl)methyl]-2-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135917547
2-(4-chlorophenyl)-6-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135917904
6-[(3-chloro-5-fluoro-2-hydroxyphenyl)methyl]-2-(4-chlorophenyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135918801
7-[(2-chloro-5-nitrophenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135864259
5-[[2-(4-chlorophenyl)-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl]methyl]furan-2-sulfonate
CID 135860949

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-6-[(2,4-dinitrophenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 2-(4-chlorophenyl)-6-[(2,4-dinitrophenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 135917084) is 2-(4-chlorophenyl)-6-[(2,4-dinitrophenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-(4-chlorophenyl)-6-[(2,4-dinitrophenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 2-(4-chlorophenyl)-6-[(2,4-dinitrophenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is O=c1[nH]c(-c2ccc(Cl)cc2)nc2c1CN(Cc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])CC2.
What is the InChIKey of 2-(4-chlorophenyl)-6-[(2,4-dinitrophenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is AEQFUJMTHQNTEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN5O5/c21-14-4-1-12(2-5-14)19-22-17-7-8-24(11-16(17)20(27)23-19)10-13-3-6-15(25(28)29)9-18(13)26(30)31/h1-6,9H,7-8,10-11H2,(H,22,23,27).
What are the key properties of 2-(4-chlorophenyl)-6-[(2,4-dinitrophenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
2-(4-chlorophenyl)-6-[(2,4-dinitrophenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 441.83 g/mol, XLogP of 3.46, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-6-[(2,4-dinitrophenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 135917084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).