3-nitro-2-[[2-(oxolan-3-yl)-1-phenylethyl]amino]pyrido[1,2-a]pyrimidin-4-one

C20H20N4O4 — CID 133413478

IUPAC3-nitro-2-[[2-(oxolan-3-yl)-1-phenylethyl]amino]pyrido[1,2-a]pyrimidin-4-one
SMILESO=c1c([N+](=O)[O-])c(NC(CC2CCOC2)c2ccccc2)nc2ccccn12
InChIInChI=1S/C20H20N4O4/c25-20-18(24(26)27)19(22-17-8-4-5-10-23(17)20)21-16(12-14-9-11-28-13-14)15-6-2-1-3-7-15/h1-8,10,14,16,21H,9,11-13H2
InChIKeyZWAXDJYSBHRUJQ-UHFFFAOYSA-N
MW380.40 g/mol
LogP3.18
Rot. Bonds6

About 3-nitro-2-[[2-(oxolan-3-yl)-1-phenylethyl]amino]pyrido[1,2-a]pyrimidin-4-one

3-nitro-2-[[2-(oxolan-3-yl)-1-phenylethyl]amino]pyrido[1,2-a]pyrimidin-4-one (PubChem CID 133413478) has the molecular formula C20H20N4O4 and a molecular weight of 380.40 g/mol. Its IUPAC name is 3-nitro-2-[[2-(oxolan-3-yl)-1-phenylethyl]amino]pyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name3-nitro-2-[[2-(oxolan-3-yl)-1-phenylethyl]amino]pyrido[1,2-a]pyrimidin-4-one
PubChem CID133413478
Molecular FormulaC20H20N4O4
Molecular Weight380.40 g/mol
Exact Mass380.15
IUPAC Name3-nitro-2-[[2-(oxolan-3-yl)-1-phenylethyl]amino]pyrido[1,2-a]pyrimidin-4-one
SMILESO=c1c([N+](=O)[O-])c(NC(CC2CCOC2)c2ccccc2)nc2ccccn12
InChIInChI=1S/C20H20N4O4/c25-20-18(24(26)27)19(22-17-8-4-5-10-23(17)20)21-16(12-14-9-11-28-13-14)15-6-2-1-3-7-15/h1-8,10,14,16,21H,9,11-13H2
InChIKeyZWAXDJYSBHRUJQ-UHFFFAOYSA-N
XLogP3.18
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 53.18
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-[[(R)-cyclopropyl(phenyl)methyl]amino]-3-nitropyrido[1,2-a]pyrimidin-4-one
CID 92845226
2-nitro-N-[2-(oxolan-3-yl)-1-phenylethyl]aniline
CID 133413500
2-(cyclopropylmethylamino)-3-nitropyrido[1,2-a]pyrimidin-4-one
CID 47151503
2-[[(1S)-1-cyclohexyl-3-hydroxypropyl]amino]-3-nitropyrido[1,2-a]pyrimidin-4-one
CID 95344783
2-[[(2S,3S)-2-tert-butyloxolan-3-yl]methylamino]-3-nitropyrido[1,2-a]pyrimidin-4-one
CID 97070706
propan-2-yl (3R)-3-(4-methylphenyl)-3-[(3-nitro-4-oxopyrido[1,2-a]pyrimidin-2-yl)amino]propanoate
CID 95789041
2-[1-(1-benzofuran-2-yl)ethylamino]-3-nitropyrido[1,2-a]pyrimidin-4-one
CID 55545282
5-nitro-2-[[2-(oxolan-3-yl)-1-phenylethyl]amino]benzonitrile
CID 133413534
2-[[(2R)-4-(dimethylamino)-3,3-dimethylbutan-2-yl]amino]-3-nitropyrido[1,2-a]pyrimidin-4-one
CID 95776941
(3S)-3-[(3-nitro-4-oxopyrido[1,2-a]pyrimidin-2-yl)amino]piperidine-2,6-dione
CID 97084617
3-nitro-4-[[2-(oxolan-3-yl)-1-phenylethyl]amino]benzonitrile
CID 133413535
3-nitro-2-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methylamino]pyrido[1,2-a]pyrimidin-4-one
CID 137271845

Frequently Asked Questions

What is the IUPAC name of 3-nitro-2-[[2-(oxolan-3-yl)-1-phenylethyl]amino]pyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 3-nitro-2-[[2-(oxolan-3-yl)-1-phenylethyl]amino]pyrido[1,2-a]pyrimidin-4-one (CID 133413478) is 3-nitro-2-[[2-(oxolan-3-yl)-1-phenylethyl]amino]pyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 3-nitro-2-[[2-(oxolan-3-yl)-1-phenylethyl]amino]pyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 3-nitro-2-[[2-(oxolan-3-yl)-1-phenylethyl]amino]pyrido[1,2-a]pyrimidin-4-one is O=c1c([N+](=O)[O-])c(NC(CC2CCOC2)c2ccccc2)nc2ccccn12.
What is the InChIKey of 3-nitro-2-[[2-(oxolan-3-yl)-1-phenylethyl]amino]pyrido[1,2-a]pyrimidin-4-one?
The InChIKey is ZWAXDJYSBHRUJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O4/c25-20-18(24(26)27)19(22-17-8-4-5-10-23(17)20)21-16(12-14-9-11-28-13-14)15-6-2-1-3-7-15/h1-8,10,14,16,21H,9,11-13H2.
What are the key properties of 3-nitro-2-[[2-(oxolan-3-yl)-1-phenylethyl]amino]pyrido[1,2-a]pyrimidin-4-one?
3-nitro-2-[[2-(oxolan-3-yl)-1-phenylethyl]amino]pyrido[1,2-a]pyrimidin-4-one has a molecular weight of 380.40 g/mol, XLogP of 3.18, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-2-[[2-(oxolan-3-yl)-1-phenylethyl]amino]pyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 133413478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).