2-[(4-methylphenyl)methylamino]-3-nitropyrido[1,2-a]pyrimidin-4-one

C16H14N4O3 — CID 46517906

IUPAC2-[(4-methylphenyl)methylamino]-3-nitropyrido[1,2-a]pyrimidin-4-one
SMILESCc1ccc(CNc2nc3ccccn3c(=O)c2[N+](=O)[O-])cc1
InChIInChI=1S/C16H14N4O3/c1-11-5-7-12(8-6-11)10-17-15-14(20(22)23)16(21)19-9-3-2-4-13(19)18-15/h2-9,17H,10H2,1H3
InChIKeyMCGVIJLBTRRQLJ-UHFFFAOYSA-N
MW310.31 g/mol
LogP2.52
Rot. Bonds4

About 2-[(4-methylphenyl)methylamino]-3-nitropyrido[1,2-a]pyrimidin-4-one

2-[(4-methylphenyl)methylamino]-3-nitropyrido[1,2-a]pyrimidin-4-one (PubChem CID 46517906) has the molecular formula C16H14N4O3 and a molecular weight of 310.31 g/mol. Its IUPAC name is 2-[(4-methylphenyl)methylamino]-3-nitropyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(4-methylphenyl)methylamino]-3-nitropyrido[1,2-a]pyrimidin-4-one
PubChem CID46517906
Molecular FormulaC16H14N4O3
Molecular Weight310.31 g/mol
Exact Mass310.11
IUPAC Name2-[(4-methylphenyl)methylamino]-3-nitropyrido[1,2-a]pyrimidin-4-one
SMILESCc1ccc(CNc2nc3ccccn3c(=O)c2[N+](=O)[O-])cc1
InChIInChI=1S/C16H14N4O3/c1-11-5-7-12(8-6-11)10-17-15-14(20(22)23)16(21)19-9-3-2-4-13(19)18-15/h2-9,17H,10H2,1H3
InChIKeyMCGVIJLBTRRQLJ-UHFFFAOYSA-N
XLogP2.52
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 52.52
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'}

Analyze 2-[(4-methylphenyl)methylamino]-3-nitropyrido[1,2-a]pyrimidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-nitro-2-[[4-(1H-pyrazol-5-yl)phenyl]methylamino]pyrido[1,2-a]pyrimidin-4-one
CID 55729028
3-nitro-2-(pyridin-3-ylmethylamino)pyrido[1,2-a]pyrimidin-4-one
CID 46633325
3-nitro-2-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methylamino]pyrido[1,2-a]pyrimidin-4-one
CID 137271845
2-[[2-(hydroxymethyl)phenyl]methylamino]-3-nitropyrido[1,2-a]pyrimidin-4-one
CID 60563420
2-(cyclopropylmethylamino)-3-nitropyrido[1,2-a]pyrimidin-4-one
CID 47151503
2-[(4-hydroxy-2,2-dimethylbutyl)amino]-3-nitropyrido[1,2-a]pyrimidin-4-one
CID 133332336
2-[[2-hydroxy-2-(3-methylphenyl)ethyl]amino]-3-nitropyrido[1,2-a]pyrimidin-4-one
CID 133375847
2-[(2-hydroxy-3-phenylpropyl)amino]-3-nitropyrido[1,2-a]pyrimidin-4-one
CID 133289939
2-[2-[(4-chlorophenyl)methoxy]ethylamino]-3-nitropyrido[1,2-a]pyrimidin-4-one
CID 133390167
2-[(4-methylphenyl)methylamino]imidazo[1,2-a]pyridine-3-carboxylic acid
CID 61357955
N-[2-[(3-nitro-4-oxopyrido[1,2-a]pyrimidin-2-yl)amino]ethyl]benzamide
CID 47021470
3-nitro-2-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]pyrido[1,2-a]pyrimidin-4-one
CID 46531732

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylphenyl)methylamino]-3-nitropyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 2-[(4-methylphenyl)methylamino]-3-nitropyrido[1,2-a]pyrimidin-4-one (CID 46517906) is 2-[(4-methylphenyl)methylamino]-3-nitropyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 2-[(4-methylphenyl)methylamino]-3-nitropyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 2-[(4-methylphenyl)methylamino]-3-nitropyrido[1,2-a]pyrimidin-4-one is Cc1ccc(CNc2nc3ccccn3c(=O)c2[N+](=O)[O-])cc1.
What is the InChIKey of 2-[(4-methylphenyl)methylamino]-3-nitropyrido[1,2-a]pyrimidin-4-one?
The InChIKey is MCGVIJLBTRRQLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O3/c1-11-5-7-12(8-6-11)10-17-15-14(20(22)23)16(21)19-9-3-2-4-13(19)18-15/h2-9,17H,10H2,1H3.
What are the key properties of 2-[(4-methylphenyl)methylamino]-3-nitropyrido[1,2-a]pyrimidin-4-one?
2-[(4-methylphenyl)methylamino]-3-nitropyrido[1,2-a]pyrimidin-4-one has a molecular weight of 310.31 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylphenyl)methylamino]-3-nitropyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 46517906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).