3-nitro-2-[2-(3-phenylpropyl)pyrrolidin-1-yl]pyrido[1,2-a]pyrimidin-4-one

C21H22N4O3 — CID 133377135

IUPAC3-nitro-2-[2-(3-phenylpropyl)pyrrolidin-1-yl]pyrido[1,2-a]pyrimidin-4-one
SMILESO=c1c([N+](=O)[O-])c(N2CCCC2CCCc2ccccc2)nc2ccccn12
InChIInChI=1S/C21H22N4O3/c26-21-19(25(27)28)20(22-18-13-4-5-14-24(18)21)23-15-7-12-17(23)11-6-10-16-8-2-1-3-9-16/h1-5,8-9,13-14,17H,6-7,10-12,15H2
InChIKeyCXLTUBBCQJSWIY-UHFFFAOYSA-N
MW378.43 g/mol
LogP3.59
Rot. Bonds6

About 3-nitro-2-[2-(3-phenylpropyl)pyrrolidin-1-yl]pyrido[1,2-a]pyrimidin-4-one

3-nitro-2-[2-(3-phenylpropyl)pyrrolidin-1-yl]pyrido[1,2-a]pyrimidin-4-one (PubChem CID 133377135) has the molecular formula C21H22N4O3 and a molecular weight of 378.43 g/mol. Its IUPAC name is 3-nitro-2-[2-(3-phenylpropyl)pyrrolidin-1-yl]pyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name3-nitro-2-[2-(3-phenylpropyl)pyrrolidin-1-yl]pyrido[1,2-a]pyrimidin-4-one
PubChem CID133377135
Molecular FormulaC21H22N4O3
Molecular Weight378.43 g/mol
Exact Mass378.17
IUPAC Name3-nitro-2-[2-(3-phenylpropyl)pyrrolidin-1-yl]pyrido[1,2-a]pyrimidin-4-one
SMILESO=c1c([N+](=O)[O-])c(N2CCCC2CCCc2ccccc2)nc2ccccn12
InChIInChI=1S/C21H22N4O3/c26-21-19(25(27)28)20(22-18-13-4-5-14-24(18)21)23-15-7-12-17(23)11-6-10-16-8-2-1-3-9-16/h1-5,8-9,13-14,17H,6-7,10-12,15H2
InChIKeyCXLTUBBCQJSWIY-UHFFFAOYSA-N
XLogP3.59
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 53.59
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

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
2-[4-(hydroxymethyl)piperidin-1-yl]-3-nitropyrido[1,2-a]pyrimidin-4-one
CID 60504431
2-[(3S)-3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-3-nitropyrido[1,2-a]pyrimidin-4-one
CID 92856330
2-[2-(3-phenylpropyl)pyrrolidin-1-yl]pyridine
CID 133377119
2-[2-[cyclohexyl(methyl)amino]ethyl-methylamino]-3-nitropyrido[1,2-a]pyrimidin-4-one
CID 47807626
2-(cyclopropylmethylamino)-3-nitropyrido[1,2-a]pyrimidin-4-one
CID 47151503
2-[4-(2-fluoroanilino)piperidin-1-yl]-3-nitropyrido[1,2-a]pyrimidin-4-one
CID 133322767
2-(2-ethylpiperidin-1-yl)imidazo[1,2-a]pyridine-3-carboxylic acid
CID 43477885
2-[benzyl(propyl)amino]-3-nitropyrido[1,2-a]pyrimidin-4-one
CID 133383863
2-[[(R)-cyclopropyl(phenyl)methyl]amino]-3-nitropyrido[1,2-a]pyrimidin-4-one
CID 92845226
2-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-3-nitropyrido[1,2-a]pyrimidin-4-one
CID 133334788

Frequently Asked Questions

What is the IUPAC name of 3-nitro-2-[2-(3-phenylpropyl)pyrrolidin-1-yl]pyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 3-nitro-2-[2-(3-phenylpropyl)pyrrolidin-1-yl]pyrido[1,2-a]pyrimidin-4-one (CID 133377135) is 3-nitro-2-[2-(3-phenylpropyl)pyrrolidin-1-yl]pyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 3-nitro-2-[2-(3-phenylpropyl)pyrrolidin-1-yl]pyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 3-nitro-2-[2-(3-phenylpropyl)pyrrolidin-1-yl]pyrido[1,2-a]pyrimidin-4-one is O=c1c([N+](=O)[O-])c(N2CCCC2CCCc2ccccc2)nc2ccccn12.
What is the InChIKey of 3-nitro-2-[2-(3-phenylpropyl)pyrrolidin-1-yl]pyrido[1,2-a]pyrimidin-4-one?
The InChIKey is CXLTUBBCQJSWIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3/c26-21-19(25(27)28)20(22-18-13-4-5-14-24(18)21)23-15-7-12-17(23)11-6-10-16-8-2-1-3-9-16/h1-5,8-9,13-14,17H,6-7,10-12,15H2.
What are the key properties of 3-nitro-2-[2-(3-phenylpropyl)pyrrolidin-1-yl]pyrido[1,2-a]pyrimidin-4-one?
3-nitro-2-[2-(3-phenylpropyl)pyrrolidin-1-yl]pyrido[1,2-a]pyrimidin-4-one has a molecular weight of 378.43 g/mol, XLogP of 3.59, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-2-[2-(3-phenylpropyl)pyrrolidin-1-yl]pyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 133377135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).