3-nitro-2-[[4-(1H-pyrazol-5-yl)phenyl]methylamino]pyrido[1,2-a]pyrimidin-4-one

C18H14N6O3 — CID 55729028

IUPAC3-nitro-2-[[4-(1H-pyrazol-5-yl)phenyl]methylamino]pyrido[1,2-a]pyrimidin-4-one
SMILESO=c1c([N+](=O)[O-])c(NCc2ccc(-c3ccn[nH]3)cc2)nc2ccccn12
InChIInChI=1S/C18H14N6O3/c25-18-16(24(26)27)17(21-15-3-1-2-10-23(15)18)19-11-12-4-6-13(7-5-12)14-8-9-20-22-14/h1-10,19H,11H2,(H,20,22)
InChIKeyMMYKHJAPPXLGLW-UHFFFAOYSA-N
MW362.35 g/mol
LogP2.60
Rot. Bonds5

About 3-nitro-2-[[4-(1H-pyrazol-5-yl)phenyl]methylamino]pyrido[1,2-a]pyrimidin-4-one

3-nitro-2-[[4-(1H-pyrazol-5-yl)phenyl]methylamino]pyrido[1,2-a]pyrimidin-4-one (PubChem CID 55729028) has the molecular formula C18H14N6O3 and a molecular weight of 362.35 g/mol. Its IUPAC name is 3-nitro-2-[[4-(1H-pyrazol-5-yl)phenyl]methylamino]pyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name3-nitro-2-[[4-(1H-pyrazol-5-yl)phenyl]methylamino]pyrido[1,2-a]pyrimidin-4-one
PubChem CID55729028
Molecular FormulaC18H14N6O3
Molecular Weight362.35 g/mol
Exact Mass362.11
IUPAC Name3-nitro-2-[[4-(1H-pyrazol-5-yl)phenyl]methylamino]pyrido[1,2-a]pyrimidin-4-one
SMILESO=c1c([N+](=O)[O-])c(NCc2ccc(-c3ccn[nH]3)cc2)nc2ccccn12
InChIInChI=1S/C18H14N6O3/c25-18-16(24(26)27)17(21-15-3-1-2-10-23(15)18)19-11-12-4-6-13(7-5-12)14-8-9-20-22-14/h1-10,19H,11H2,(H,20,22)
InChIKeyMMYKHJAPPXLGLW-UHFFFAOYSA-N
XLogP2.60
TPSA118.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.35
LogP ≤ 52.60
H-Bond Donors ≤ 52
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-(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-[(2-hydroxy-3-phenylpropyl)amino]-3-nitropyrido[1,2-a]pyrimidin-4-one
CID 133289939
2-[(4-hydroxy-2,2-dimethylbutyl)amino]-3-nitropyrido[1,2-a]pyrimidin-4-one
CID 133332336
3-nitro-2-[2-(pyrazin-2-ylamino)ethylamino]pyrido[1,2-a]pyrimidin-4-one
CID 43067229
2-[2-[(4-chlorophenyl)methoxy]ethylamino]-3-nitropyrido[1,2-a]pyrimidin-4-one
CID 133390167
3-nitro-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propylamino]pyrido[1,2-a]pyrimidin-4-one
CID 42947555
N-[2-[(3-nitro-4-oxopyrido[1,2-a]pyrimidin-2-yl)amino]ethyl]-1H-indazole-3-carboxamide
CID 51133897
N-[2-[(3-nitro-4-oxopyrido[1,2-a]pyrimidin-2-yl)amino]ethyl]benzamide
CID 47021470

Frequently Asked Questions

What is the IUPAC name of 3-nitro-2-[[4-(1H-pyrazol-5-yl)phenyl]methylamino]pyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 3-nitro-2-[[4-(1H-pyrazol-5-yl)phenyl]methylamino]pyrido[1,2-a]pyrimidin-4-one (CID 55729028) is 3-nitro-2-[[4-(1H-pyrazol-5-yl)phenyl]methylamino]pyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 3-nitro-2-[[4-(1H-pyrazol-5-yl)phenyl]methylamino]pyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 3-nitro-2-[[4-(1H-pyrazol-5-yl)phenyl]methylamino]pyrido[1,2-a]pyrimidin-4-one is O=c1c([N+](=O)[O-])c(NCc2ccc(-c3ccn[nH]3)cc2)nc2ccccn12.
What is the InChIKey of 3-nitro-2-[[4-(1H-pyrazol-5-yl)phenyl]methylamino]pyrido[1,2-a]pyrimidin-4-one?
The InChIKey is MMYKHJAPPXLGLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N6O3/c25-18-16(24(26)27)17(21-15-3-1-2-10-23(15)18)19-11-12-4-6-13(7-5-12)14-8-9-20-22-14/h1-10,19H,11H2,(H,20,22).
What are the key properties of 3-nitro-2-[[4-(1H-pyrazol-5-yl)phenyl]methylamino]pyrido[1,2-a]pyrimidin-4-one?
3-nitro-2-[[4-(1H-pyrazol-5-yl)phenyl]methylamino]pyrido[1,2-a]pyrimidin-4-one has a molecular weight of 362.35 g/mol, XLogP of 2.60, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-2-[[4-(1H-pyrazol-5-yl)phenyl]methylamino]pyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 55729028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).