7-chloro-2-[(3-nitroanilino)methyl]pyrido[1,2-a]pyrimidin-4-one

C15H11ClN4O3 — CID 51224595

IUPAC7-chloro-2-[(3-nitroanilino)methyl]pyrido[1,2-a]pyrimidin-4-one
SMILESO=c1cc(CNc2cccc([N+](=O)[O-])c2)nc2ccc(Cl)cn12
InChIInChI=1S/C15H11ClN4O3/c16-10-4-5-14-18-12(7-15(21)19(14)9-10)8-17-11-2-1-3-13(6-11)20(22)23/h1-7,9,17H,8H2
InChIKeyMRAIFVVESASSSW-UHFFFAOYSA-N
MW330.73 g/mol
LogP2.87
Rot. Bonds4

About 7-chloro-2-[(3-nitroanilino)methyl]pyrido[1,2-a]pyrimidin-4-one

7-chloro-2-[(3-nitroanilino)methyl]pyrido[1,2-a]pyrimidin-4-one (PubChem CID 51224595) has the molecular formula C15H11ClN4O3 and a molecular weight of 330.73 g/mol. Its IUPAC name is 7-chloro-2-[(3-nitroanilino)methyl]pyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name7-chloro-2-[(3-nitroanilino)methyl]pyrido[1,2-a]pyrimidin-4-one
PubChem CID51224595
Molecular FormulaC15H11ClN4O3
Molecular Weight330.73 g/mol
Exact Mass330.05
IUPAC Name7-chloro-2-[(3-nitroanilino)methyl]pyrido[1,2-a]pyrimidin-4-one
SMILESO=c1cc(CNc2cccc([N+](=O)[O-])c2)nc2ccc(Cl)cn12
InChIInChI=1S/C15H11ClN4O3/c16-10-4-5-14-18-12(7-15(21)19(14)9-10)8-17-11-2-1-3-13(6-11)20(22)23/h1-7,9,17H,8H2
InChIKeyMRAIFVVESASSSW-UHFFFAOYSA-N
XLogP2.87
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.73
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

2-(bromomethyl)-7-chloropyrido[1,2-a]pyrimidin-4-one
CID 81223581
2-(aminomethyl)-7-chloropyrido[1,2-a]pyrimidin-4-one
CID 115026649
7-chloro-2-ethylpyrido[1,2-a]pyrimidin-4-one
CID 118544434
7-chloro-2-[(3-nitrophenyl)methylsulfanyl]pyrido[1,2-a][1,3,5]triazin-4-one
CID 7259463
3-nitro-N-(pyridin-2-ylmethyl)aniline
CID 43461683
7-chloro-2-[[[(1R)-1-(4-chlorophenyl)ethyl]amino]methyl]pyrido[1,2-a]pyrimidin-4-one
CID 92846184
7-chloro-2-(methylsulfanylmethyl)pyrido[1,2-a]pyrimidin-4-one
CID 47263113
N-[(5-chloro-1-methylimidazol-2-yl)methyl]-3-nitroaniline
CID 78840623
(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-chloro-2-nitrobenzoate
CID 18199873
N-[(3,4-difluorophenyl)methyl]-3-nitroaniline
CID 43425288
3-nitro-N-[(4-nitrophenyl)methyl]aniline
CID 9274128
2-[(3,4-dimethylanilino)methyl]pyrido[1,2-a]pyrimidin-4-one
CID 60671061

Frequently Asked Questions

What is the IUPAC name of 7-chloro-2-[(3-nitroanilino)methyl]pyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 7-chloro-2-[(3-nitroanilino)methyl]pyrido[1,2-a]pyrimidin-4-one (CID 51224595) is 7-chloro-2-[(3-nitroanilino)methyl]pyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 7-chloro-2-[(3-nitroanilino)methyl]pyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 7-chloro-2-[(3-nitroanilino)methyl]pyrido[1,2-a]pyrimidin-4-one is O=c1cc(CNc2cccc([N+](=O)[O-])c2)nc2ccc(Cl)cn12.
What is the InChIKey of 7-chloro-2-[(3-nitroanilino)methyl]pyrido[1,2-a]pyrimidin-4-one?
The InChIKey is MRAIFVVESASSSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClN4O3/c16-10-4-5-14-18-12(7-15(21)19(14)9-10)8-17-11-2-1-3-13(6-11)20(22)23/h1-7,9,17H,8H2.
What are the key properties of 7-chloro-2-[(3-nitroanilino)methyl]pyrido[1,2-a]pyrimidin-4-one?
7-chloro-2-[(3-nitroanilino)methyl]pyrido[1,2-a]pyrimidin-4-one has a molecular weight of 330.73 g/mol, XLogP of 2.87, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-2-[(3-nitroanilino)methyl]pyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 51224595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).