2-[(2-hydroxy-3-phenylpropyl)amino]-3-nitropyrido[1,2-a]pyrimidin-4-one

C17H16N4O4 — CID 133289939

IUPAC2-[(2-hydroxy-3-phenylpropyl)amino]-3-nitropyrido[1,2-a]pyrimidin-4-one
SMILESO=c1c([N+](=O)[O-])c(NCC(O)Cc2ccccc2)nc2ccccn12
InChIInChI=1S/C17H16N4O4/c22-13(10-12-6-2-1-3-7-12)11-18-16-15(21(24)25)17(23)20-9-5-4-8-14(20)19-16/h1-9,13,18,22H,10-11H2
InChIKeyMALFZIJCLMJUFP-UHFFFAOYSA-N
MW340.34 g/mol
LogP1.62
Rot. Bonds6

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

2-[(2-hydroxy-3-phenylpropyl)amino]-3-nitropyrido[1,2-a]pyrimidin-4-one (PubChem CID 133289939) has the molecular formula C17H16N4O4 and a molecular weight of 340.34 g/mol. Its IUPAC name is 2-[(2-hydroxy-3-phenylpropyl)amino]-3-nitropyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(2-hydroxy-3-phenylpropyl)amino]-3-nitropyrido[1,2-a]pyrimidin-4-one
PubChem CID133289939
Molecular FormulaC17H16N4O4
Molecular Weight340.34 g/mol
Exact Mass340.12
IUPAC Name2-[(2-hydroxy-3-phenylpropyl)amino]-3-nitropyrido[1,2-a]pyrimidin-4-one
SMILESO=c1c([N+](=O)[O-])c(NCC(O)Cc2ccccc2)nc2ccccn12
InChIInChI=1S/C17H16N4O4/c22-13(10-12-6-2-1-3-7-12)11-18-16-15(21(24)25)17(23)20-9-5-4-8-14(20)19-16/h1-9,13,18,22H,10-11H2
InChIKeyMALFZIJCLMJUFP-UHFFFAOYSA-N
XLogP1.62
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.34
LogP ≤ 51.62
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-[[2-hydroxy-2-(3-methylphenyl)ethyl]amino]-3-nitropyrido[1,2-a]pyrimidin-4-one
CID 133375847
2-[[2-(hydroxymethyl)phenyl]methylamino]-3-nitropyrido[1,2-a]pyrimidin-4-one
CID 60563420
propan-2-yl 2-methyl-3-[(3-nitro-4-oxopyrido[1,2-a]pyrimidin-2-yl)amino]propanoate
CID 133325499
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
N-[2-[(3-nitro-4-oxopyrido[1,2-a]pyrimidin-2-yl)amino]ethyl]benzamide
CID 47021470
3-nitro-2-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]pyrido[1,2-a]pyrimidin-4-one
CID 46531732
2-(cyclopropylmethylamino)-3-nitropyrido[1,2-a]pyrimidin-4-one
CID 47151503
2-[[(2S)-2-(4-methylpiperazin-1-yl)propyl]amino]-3-nitropyrido[1,2-a]pyrimidin-4-one
CID 94751490
2-[(4-hydroxy-2,2-dimethylbutyl)amino]-3-nitropyrido[1,2-a]pyrimidin-4-one
CID 133332336
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-[[(2R)-4-(dimethylamino)-3,3-dimethylbutan-2-yl]amino]-3-nitropyrido[1,2-a]pyrimidin-4-one
CID 95776941

Frequently Asked Questions

What is the IUPAC name of 2-[(2-hydroxy-3-phenylpropyl)amino]-3-nitropyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 2-[(2-hydroxy-3-phenylpropyl)amino]-3-nitropyrido[1,2-a]pyrimidin-4-one (CID 133289939) is 2-[(2-hydroxy-3-phenylpropyl)amino]-3-nitropyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 2-[(2-hydroxy-3-phenylpropyl)amino]-3-nitropyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 2-[(2-hydroxy-3-phenylpropyl)amino]-3-nitropyrido[1,2-a]pyrimidin-4-one is O=c1c([N+](=O)[O-])c(NCC(O)Cc2ccccc2)nc2ccccn12.
What is the InChIKey of 2-[(2-hydroxy-3-phenylpropyl)amino]-3-nitropyrido[1,2-a]pyrimidin-4-one?
The InChIKey is MALFZIJCLMJUFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O4/c22-13(10-12-6-2-1-3-7-12)11-18-16-15(21(24)25)17(23)20-9-5-4-8-14(20)19-16/h1-9,13,18,22H,10-11H2.
What are the key properties of 2-[(2-hydroxy-3-phenylpropyl)amino]-3-nitropyrido[1,2-a]pyrimidin-4-one?
2-[(2-hydroxy-3-phenylpropyl)amino]-3-nitropyrido[1,2-a]pyrimidin-4-one has a molecular weight of 340.34 g/mol, XLogP of 1.62, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-hydroxy-3-phenylpropyl)amino]-3-nitropyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 133289939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).