3-nitro-2-(pyridin-3-ylmethylamino)pyrido[1,2-a]pyrimidin-4-one

C14H11N5O3 — CID 46633325

IUPAC3-nitro-2-(pyridin-3-ylmethylamino)pyrido[1,2-a]pyrimidin-4-one
SMILESO=c1c([N+](=O)[O-])c(NCc2cccnc2)nc2ccccn12
InChIInChI=1S/C14H11N5O3/c20-14-12(19(21)22)13(16-9-10-4-3-6-15-8-10)17-11-5-1-2-7-18(11)14/h1-8,16H,9H2
InChIKeyPCMQCIHMZTZHQX-UHFFFAOYSA-N
MW297.27 g/mol
LogP1.61
Rot. Bonds4

About 3-nitro-2-(pyridin-3-ylmethylamino)pyrido[1,2-a]pyrimidin-4-one

3-nitro-2-(pyridin-3-ylmethylamino)pyrido[1,2-a]pyrimidin-4-one (PubChem CID 46633325) has the molecular formula C14H11N5O3 and a molecular weight of 297.27 g/mol. Its IUPAC name is 3-nitro-2-(pyridin-3-ylmethylamino)pyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name3-nitro-2-(pyridin-3-ylmethylamino)pyrido[1,2-a]pyrimidin-4-one
PubChem CID46633325
Molecular FormulaC14H11N5O3
Molecular Weight297.27 g/mol
Exact Mass297.09
IUPAC Name3-nitro-2-(pyridin-3-ylmethylamino)pyrido[1,2-a]pyrimidin-4-one
SMILESO=c1c([N+](=O)[O-])c(NCc2cccnc2)nc2ccccn12
InChIInChI=1S/C14H11N5O3/c20-14-12(19(21)22)13(16-9-10-4-3-6-15-8-10)17-11-5-1-2-7-18(11)14/h1-8,16H,9H2
InChIKeyPCMQCIHMZTZHQX-UHFFFAOYSA-N
XLogP1.61
TPSA102.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.27
LogP ≤ 51.61
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-[(4-methylphenyl)methylamino]-3-nitropyrido[1,2-a]pyrimidin-4-one
CID 46517906
3-nitro-2-[2-(pyrazin-2-ylamino)ethylamino]pyrido[1,2-a]pyrimidin-4-one
CID 43067229
3-nitro-2-[[4-(1H-pyrazol-5-yl)phenyl]methylamino]pyrido[1,2-a]pyrimidin-4-one
CID 55729028
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
3-nitro-2-pyridin-3-yloxypyrido[1,2-a]pyrimidin-4-one
CID 42943726
2-[(4-hydroxy-2,2-dimethylbutyl)amino]-3-nitropyrido[1,2-a]pyrimidin-4-one
CID 133332336
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
2-[2-[(4-chlorophenyl)methoxy]ethylamino]-3-nitropyrido[1,2-a]pyrimidin-4-one
CID 133390167
2-[[(2S)-2-(4-methylpiperazin-1-yl)propyl]amino]-3-nitropyrido[1,2-a]pyrimidin-4-one
CID 94751490

Frequently Asked Questions

What is the IUPAC name of 3-nitro-2-(pyridin-3-ylmethylamino)pyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 3-nitro-2-(pyridin-3-ylmethylamino)pyrido[1,2-a]pyrimidin-4-one (CID 46633325) is 3-nitro-2-(pyridin-3-ylmethylamino)pyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 3-nitro-2-(pyridin-3-ylmethylamino)pyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 3-nitro-2-(pyridin-3-ylmethylamino)pyrido[1,2-a]pyrimidin-4-one is O=c1c([N+](=O)[O-])c(NCc2cccnc2)nc2ccccn12.
What is the InChIKey of 3-nitro-2-(pyridin-3-ylmethylamino)pyrido[1,2-a]pyrimidin-4-one?
The InChIKey is PCMQCIHMZTZHQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N5O3/c20-14-12(19(21)22)13(16-9-10-4-3-6-15-8-10)17-11-5-1-2-7-18(11)14/h1-8,16H,9H2.
What are the key properties of 3-nitro-2-(pyridin-3-ylmethylamino)pyrido[1,2-a]pyrimidin-4-one?
3-nitro-2-(pyridin-3-ylmethylamino)pyrido[1,2-a]pyrimidin-4-one has a molecular weight of 297.27 g/mol, XLogP of 1.61, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-2-(pyridin-3-ylmethylamino)pyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 46633325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).