2-[[(R)-cyclopropyl(phenyl)methyl]amino]-3-nitropyrido[1,2-a]pyrimidin-4-one

C18H16N4O3 — CID 92845226

IUPAC2-[[(R)-cyclopropyl(phenyl)methyl]amino]-3-nitropyrido[1,2-a]pyrimidin-4-one
SMILESO=c1c([N+](=O)[O-])c(N[C@@H](c2ccccc2)C2CC2)nc2ccccn12
InChIInChI=1S/C18H16N4O3/c23-18-16(22(24)25)17(19-14-8-4-5-11-21(14)18)20-15(13-9-10-13)12-6-2-1-3-7-12/h1-8,11,13,15,20H,9-10H2/t15-/m0/s1
InChIKeyCIVBSLWQCUUTPC-HNNXBMFYSA-N
MW336.35 g/mol
LogP3.17
Rot. Bonds5

About 2-[[(R)-cyclopropyl(phenyl)methyl]amino]-3-nitropyrido[1,2-a]pyrimidin-4-one

2-[[(R)-cyclopropyl(phenyl)methyl]amino]-3-nitropyrido[1,2-a]pyrimidin-4-one (PubChem CID 92845226) has the molecular formula C18H16N4O3 and a molecular weight of 336.35 g/mol. Its IUPAC name is 2-[[(R)-cyclopropyl(phenyl)methyl]amino]-3-nitropyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[(R)-cyclopropyl(phenyl)methyl]amino]-3-nitropyrido[1,2-a]pyrimidin-4-one
PubChem CID92845226
Molecular FormulaC18H16N4O3
Molecular Weight336.35 g/mol
Exact Mass336.12
IUPAC Name2-[[(R)-cyclopropyl(phenyl)methyl]amino]-3-nitropyrido[1,2-a]pyrimidin-4-one
SMILESO=c1c([N+](=O)[O-])c(N[C@@H](c2ccccc2)C2CC2)nc2ccccn12
InChIInChI=1S/C18H16N4O3/c23-18-16(22(24)25)17(19-14-8-4-5-11-21(14)18)20-15(13-9-10-13)12-6-2-1-3-7-12/h1-8,11,13,15,20H,9-10H2/t15-/m0/s1
InChIKeyCIVBSLWQCUUTPC-HNNXBMFYSA-N
XLogP3.17
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.35
LogP ≤ 53.17
H-Bond Donors ≤ 51
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-[[2-(oxolan-3-yl)-1-phenylethyl]amino]pyrido[1,2-a]pyrimidin-4-one
CID 133413478
2-[[(1S)-1-cyclohexyl-3-hydroxypropyl]amino]-3-nitropyrido[1,2-a]pyrimidin-4-one
CID 95344783
2-(cyclopropylmethylamino)-3-nitropyrido[1,2-a]pyrimidin-4-one
CID 47151503
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
2-[1-(1-benzofuran-2-yl)ethylamino]-3-nitropyrido[1,2-a]pyrimidin-4-one
CID 55545282
2-[(2-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)amino]-3-nitropyrido[1,2-a]pyrimidin-4-one
CID 75394125
2-[[(1S,2R)-2-methyl-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-3-nitropyrido[1,2-a]pyrimidin-4-one
CID 97248827
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-[(2-hydroxy-3-phenylpropyl)amino]-3-nitropyrido[1,2-a]pyrimidin-4-one
CID 133289939
3-nitro-2-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]pyrido[1,2-a]pyrimidin-4-one
CID 46531732

Frequently Asked Questions

What is the IUPAC name of 2-[[(R)-cyclopropyl(phenyl)methyl]amino]-3-nitropyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 2-[[(R)-cyclopropyl(phenyl)methyl]amino]-3-nitropyrido[1,2-a]pyrimidin-4-one (CID 92845226) is 2-[[(R)-cyclopropyl(phenyl)methyl]amino]-3-nitropyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 2-[[(R)-cyclopropyl(phenyl)methyl]amino]-3-nitropyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 2-[[(R)-cyclopropyl(phenyl)methyl]amino]-3-nitropyrido[1,2-a]pyrimidin-4-one is O=c1c([N+](=O)[O-])c(N[C@@H](c2ccccc2)C2CC2)nc2ccccn12.
What is the InChIKey of 2-[[(R)-cyclopropyl(phenyl)methyl]amino]-3-nitropyrido[1,2-a]pyrimidin-4-one?
The InChIKey is CIVBSLWQCUUTPC-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H16N4O3/c23-18-16(22(24)25)17(19-14-8-4-5-11-21(14)18)20-15(13-9-10-13)12-6-2-1-3-7-12/h1-8,11,13,15,20H,9-10H2/t15-/m0/s1.
What are the key properties of 2-[[(R)-cyclopropyl(phenyl)methyl]amino]-3-nitropyrido[1,2-a]pyrimidin-4-one?
2-[[(R)-cyclopropyl(phenyl)methyl]amino]-3-nitropyrido[1,2-a]pyrimidin-4-one has a molecular weight of 336.35 g/mol, XLogP of 3.17, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(R)-cyclopropyl(phenyl)methyl]amino]-3-nitropyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 92845226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).