2-[benzyl(propyl)amino]-3-nitropyrido[1,2-a]pyrimidin-4-one

C18H18N4O3 — CID 133383863

IUPAC2-[benzyl(propyl)amino]-3-nitropyrido[1,2-a]pyrimidin-4-one
SMILESCCCN(Cc1ccccc1)c1nc2ccccn2c(=O)c1[N+](=O)[O-]
InChIInChI=1S/C18H18N4O3/c1-2-11-20(13-14-8-4-3-5-9-14)17-16(22(24)25)18(23)21-12-7-6-10-15(21)19-17/h3-10,12H,2,11,13H2,1H3
InChIKeySLVZWSWSRFZWIP-UHFFFAOYSA-N
MW338.37 g/mol
LogP3.02
Rot. Bonds6

About 2-[benzyl(propyl)amino]-3-nitropyrido[1,2-a]pyrimidin-4-one

2-[benzyl(propyl)amino]-3-nitropyrido[1,2-a]pyrimidin-4-one (PubChem CID 133383863) has the molecular formula C18H18N4O3 and a molecular weight of 338.37 g/mol. Its IUPAC name is 2-[benzyl(propyl)amino]-3-nitropyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name2-[benzyl(propyl)amino]-3-nitropyrido[1,2-a]pyrimidin-4-one
PubChem CID133383863
Molecular FormulaC18H18N4O3
Molecular Weight338.37 g/mol
Exact Mass338.14
IUPAC Name2-[benzyl(propyl)amino]-3-nitropyrido[1,2-a]pyrimidin-4-one
SMILESCCCN(Cc1ccccc1)c1nc2ccccn2c(=O)c1[N+](=O)[O-]
InChIInChI=1S/C18H18N4O3/c1-2-11-20(13-14-8-4-3-5-9-14)17-16(22(24)25)18(23)21-12-7-6-10-15(21)19-17/h3-10,12H,2,11,13H2,1H3
InChIKeySLVZWSWSRFZWIP-UHFFFAOYSA-N
XLogP3.02
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.37
LogP ≤ 53.02
H-Bond Donors ≤ 50
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'}

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Related Compounds

2-[[(2R)-1-(4-hydroxyphenyl)propan-2-yl]-methylamino]-3-nitropyrido[1,2-a]pyrimidin-4-one
CID 96540634
2-[2-[cyclohexyl(methyl)amino]ethyl-methylamino]-3-nitropyrido[1,2-a]pyrimidin-4-one
CID 47807626
N-benzyl-3-nitro-N-propylpyridin-2-amine
CID 133383842
2-[N-benzyl-3-[(3-nitro-4-oxopyrido[1,2-a]pyrimidin-2-yl)amino]anilino]acetamide
CID 133287653
2-(dibenzylamino)-3-[(E)-hydroxyiminomethyl]pyrido[1,2-a]pyrimidin-4-one
CID 177415618
2-[(4-methylphenyl)methylamino]-3-nitropyrido[1,2-a]pyrimidin-4-one
CID 46517906
2-[(2-hydroxy-3-phenylpropyl)amino]-3-nitropyrido[1,2-a]pyrimidin-4-one
CID 133289939
3-nitro-2-[4-(2-phenylethyl)piperazin-1-yl]pyrido[1,2-a]pyrimidin-4-one
CID 55523228
2-(2,5-dimethylpiperidin-1-yl)-3-nitropyrido[1,2-a]pyrimidin-4-one
CID 133333249
3-nitro-2-(pyridin-3-ylmethylamino)pyrido[1,2-a]pyrimidin-4-one
CID 46633325
N-[(4-ethoxyphenyl)methyl]-N-methyl-3-nitroimidazo[1,2-a]pyridin-2-amine
CID 18095255
2-(2-methoxyphenoxy)-3-nitropyrido[1,2-a]pyrimidin-4-one
CID 56811205

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl(propyl)amino]-3-nitropyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 2-[benzyl(propyl)amino]-3-nitropyrido[1,2-a]pyrimidin-4-one (CID 133383863) is 2-[benzyl(propyl)amino]-3-nitropyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 2-[benzyl(propyl)amino]-3-nitropyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 2-[benzyl(propyl)amino]-3-nitropyrido[1,2-a]pyrimidin-4-one is CCCN(Cc1ccccc1)c1nc2ccccn2c(=O)c1[N+](=O)[O-].
What is the InChIKey of 2-[benzyl(propyl)amino]-3-nitropyrido[1,2-a]pyrimidin-4-one?
The InChIKey is SLVZWSWSRFZWIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O3/c1-2-11-20(13-14-8-4-3-5-9-14)17-16(22(24)25)18(23)21-12-7-6-10-15(21)19-17/h3-10,12H,2,11,13H2,1H3.
What are the key properties of 2-[benzyl(propyl)amino]-3-nitropyrido[1,2-a]pyrimidin-4-one?
2-[benzyl(propyl)amino]-3-nitropyrido[1,2-a]pyrimidin-4-one has a molecular weight of 338.37 g/mol, XLogP of 3.02, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl(propyl)amino]-3-nitropyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 133383863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).