2-[1-(1-benzofuran-2-yl)ethylamino]-3-nitropyrido[1,2-a]pyrimidin-4-one

C18H14N4O4 — CID 55545282

IUPAC2-[1-(1-benzofuran-2-yl)ethylamino]-3-nitropyrido[1,2-a]pyrimidin-4-one
SMILESCC(Nc1nc2ccccn2c(=O)c1[N+](=O)[O-])c1cc2ccccc2o1
InChIInChI=1S/C18H14N4O4/c1-11(14-10-12-6-2-3-7-13(12)26-14)19-17-16(22(24)25)18(23)21-9-5-4-8-15(21)20-17/h2-11,19H,1H3
InChIKeyAONZGHCEFOQLOF-UHFFFAOYSA-N
MW350.33 g/mol
LogP3.52
Rot. Bonds4

About 2-[1-(1-benzofuran-2-yl)ethylamino]-3-nitropyrido[1,2-a]pyrimidin-4-one

2-[1-(1-benzofuran-2-yl)ethylamino]-3-nitropyrido[1,2-a]pyrimidin-4-one (PubChem CID 55545282) has the molecular formula C18H14N4O4 and a molecular weight of 350.33 g/mol. Its IUPAC name is 2-[1-(1-benzofuran-2-yl)ethylamino]-3-nitropyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name2-[1-(1-benzofuran-2-yl)ethylamino]-3-nitropyrido[1,2-a]pyrimidin-4-one
PubChem CID55545282
Molecular FormulaC18H14N4O4
Molecular Weight350.33 g/mol
Exact Mass350.10
IUPAC Name2-[1-(1-benzofuran-2-yl)ethylamino]-3-nitropyrido[1,2-a]pyrimidin-4-one
SMILESCC(Nc1nc2ccccn2c(=O)c1[N+](=O)[O-])c1cc2ccccc2o1
InChIInChI=1S/C18H14N4O4/c1-11(14-10-12-6-2-3-7-13(12)26-14)19-17-16(22(24)25)18(23)21-9-5-4-8-15(21)20-17/h2-11,19H,1H3
InChIKeyAONZGHCEFOQLOF-UHFFFAOYSA-N
XLogP3.52
TPSA102.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.33
LogP ≤ 53.52
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'}

Analyze 2-[1-(1-benzofuran-2-yl)ethylamino]-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

N-[1-(1-benzofuran-2-yl)ethyl]-3-nitroimidazo[1,2-a]pyridin-2-amine
CID 18095701
2-[[(2R)-4-(dimethylamino)-3,3-dimethylbutan-2-yl]amino]-3-nitropyrido[1,2-a]pyrimidin-4-one
CID 95776941
2-[1-[2-(4-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]ethylamino]-3-nitropyrido[1,2-a]pyrimidin-4-one
CID 133312365
N-[1-(1-benzofuran-2-yl)ethyl]-3-nitropyridin-2-amine
CID 46827983
2-[(4-methylphenyl)methylamino]-3-nitropyrido[1,2-a]pyrimidin-4-one
CID 46517906
2-[[(R)-cyclopropyl(phenyl)methyl]amino]-3-nitropyrido[1,2-a]pyrimidin-4-one
CID 92845226
2-[[(2S)-2-(4-methylpiperazin-1-yl)propyl]amino]-3-nitropyrido[1,2-a]pyrimidin-4-one
CID 94751490
propan-2-yl (3R)-3-(4-methylphenyl)-3-[(3-nitro-4-oxopyrido[1,2-a]pyrimidin-2-yl)amino]propanoate
CID 95789041
2-(cyclopropylmethylamino)-3-nitropyrido[1,2-a]pyrimidin-4-one
CID 47151503
2-[[(2S,3S)-2-tert-butyloxolan-3-yl]methylamino]-3-nitropyrido[1,2-a]pyrimidin-4-one
CID 97070706
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

Frequently Asked Questions

What is the IUPAC name of 2-[1-(1-benzofuran-2-yl)ethylamino]-3-nitropyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 2-[1-(1-benzofuran-2-yl)ethylamino]-3-nitropyrido[1,2-a]pyrimidin-4-one (CID 55545282) is 2-[1-(1-benzofuran-2-yl)ethylamino]-3-nitropyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 2-[1-(1-benzofuran-2-yl)ethylamino]-3-nitropyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 2-[1-(1-benzofuran-2-yl)ethylamino]-3-nitropyrido[1,2-a]pyrimidin-4-one is CC(Nc1nc2ccccn2c(=O)c1[N+](=O)[O-])c1cc2ccccc2o1.
What is the InChIKey of 2-[1-(1-benzofuran-2-yl)ethylamino]-3-nitropyrido[1,2-a]pyrimidin-4-one?
The InChIKey is AONZGHCEFOQLOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N4O4/c1-11(14-10-12-6-2-3-7-13(12)26-14)19-17-16(22(24)25)18(23)21-9-5-4-8-15(21)20-17/h2-11,19H,1H3.
What are the key properties of 2-[1-(1-benzofuran-2-yl)ethylamino]-3-nitropyrido[1,2-a]pyrimidin-4-one?
2-[1-(1-benzofuran-2-yl)ethylamino]-3-nitropyrido[1,2-a]pyrimidin-4-one has a molecular weight of 350.33 g/mol, XLogP of 3.52, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1-benzofuran-2-yl)ethylamino]-3-nitropyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 55545282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).