3-nitro-2-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]pyrido[1,2-a]pyrimidin-4-one

C14H15N5O4 — CID 46531732

IUPAC3-nitro-2-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]pyrido[1,2-a]pyrimidin-4-one
SMILESO=C(CNc1nc2ccccn2c(=O)c1[N+](=O)[O-])N1CCCC1
InChIInChI=1S/C14H15N5O4/c20-11(17-6-3-4-7-17)9-15-13-12(19(22)23)14(21)18-8-2-1-5-10(18)16-13/h1-2,5,8,15H,3-4,6-7,9H2
InChIKeyXXGAZCQMPGCYLJ-UHFFFAOYSA-N
MW317.30 g/mol
LogP0.64
Rot. Bonds4

About 3-nitro-2-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]pyrido[1,2-a]pyrimidin-4-one

3-nitro-2-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]pyrido[1,2-a]pyrimidin-4-one (PubChem CID 46531732) has the molecular formula C14H15N5O4 and a molecular weight of 317.30 g/mol. Its IUPAC name is 3-nitro-2-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]pyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name3-nitro-2-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]pyrido[1,2-a]pyrimidin-4-one
PubChem CID46531732
Molecular FormulaC14H15N5O4
Molecular Weight317.30 g/mol
Exact Mass317.11
IUPAC Name3-nitro-2-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]pyrido[1,2-a]pyrimidin-4-one
SMILESO=C(CNc1nc2ccccn2c(=O)c1[N+](=O)[O-])N1CCCC1
InChIInChI=1S/C14H15N5O4/c20-11(17-6-3-4-7-17)9-15-13-12(19(22)23)14(21)18-8-2-1-5-10(18)16-13/h1-2,5,8,15H,3-4,6-7,9H2
InChIKeyXXGAZCQMPGCYLJ-UHFFFAOYSA-N
XLogP0.64
TPSA109.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.30
LogP ≤ 50.64
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

2-[(3-nitroimidazo[1,2-a]pyridin-2-yl)amino]-1-pyrrolidin-1-ylethanone
CID 18142997
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-(hydroxymethyl)phenyl]methylamino]-3-nitropyrido[1,2-a]pyrimidin-4-one
CID 60563420
N-[2-[(3-nitro-4-oxopyrido[1,2-a]pyrimidin-2-yl)amino]ethyl]benzamide
CID 47021470
2-[(2-hydroxy-3-phenylpropyl)amino]-3-nitropyrido[1,2-a]pyrimidin-4-one
CID 133289939
propan-2-yl 2-methyl-3-[(3-nitro-4-oxopyrido[1,2-a]pyrimidin-2-yl)amino]propanoate
CID 133325499
2-[[(2S)-2-(4-methylpiperazin-1-yl)propyl]amino]-3-nitropyrido[1,2-a]pyrimidin-4-one
CID 94751490
N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(3-nitro-4-oxopyrido[1,2-a]pyrimidin-2-yl)amino]acetamide
CID 93233621
2-[(4-methylphenyl)methylamino]-3-nitropyrido[1,2-a]pyrimidin-4-one
CID 46517906
2-[[2-hydroxy-2-(3-methylphenyl)ethyl]amino]-3-nitropyrido[1,2-a]pyrimidin-4-one
CID 133375847
3-nitro-2-(pyridin-3-ylmethylamino)pyrido[1,2-a]pyrimidin-4-one
CID 46633325

Frequently Asked Questions

What is the IUPAC name of 3-nitro-2-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]pyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 3-nitro-2-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]pyrido[1,2-a]pyrimidin-4-one (CID 46531732) is 3-nitro-2-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]pyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 3-nitro-2-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]pyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 3-nitro-2-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]pyrido[1,2-a]pyrimidin-4-one is O=C(CNc1nc2ccccn2c(=O)c1[N+](=O)[O-])N1CCCC1.
What is the InChIKey of 3-nitro-2-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]pyrido[1,2-a]pyrimidin-4-one?
The InChIKey is XXGAZCQMPGCYLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N5O4/c20-11(17-6-3-4-7-17)9-15-13-12(19(22)23)14(21)18-8-2-1-5-10(18)16-13/h1-2,5,8,15H,3-4,6-7,9H2.
What are the key properties of 3-nitro-2-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]pyrido[1,2-a]pyrimidin-4-one?
3-nitro-2-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]pyrido[1,2-a]pyrimidin-4-one has a molecular weight of 317.30 g/mol, XLogP of 0.64, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-2-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]pyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 46531732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).