3-(2-hydroxy-4-oxo-3-phenylpyrido[1,2-a]pyrimidin-1-ium-1-yl)propanenitrile

C17H14N3O2+ — CID 134278137

IUPAC3-(2-hydroxy-4-oxo-3-phenylpyrido[1,2-a]pyrimidin-1-ium-1-yl)propanenitrile
SMILESN#CCC[n+]1c(O)c(-c2ccccc2)c(=O)n2ccccc21
InChIInChI=1S/C17H13N3O2/c18-10-6-12-20-14-9-4-5-11-19(14)16(21)15(17(20)22)13-7-2-1-3-8-13/h1-5,7-9,11H,6,12H2/p+1
InChIKeySKKLQJVZFBKKKZ-UHFFFAOYSA-O
MW292.32 g/mol
LogP1.87
Rot. Bonds3

About 3-(2-hydroxy-4-oxo-3-phenylpyrido[1,2-a]pyrimidin-1-ium-1-yl)propanenitrile

3-(2-hydroxy-4-oxo-3-phenylpyrido[1,2-a]pyrimidin-1-ium-1-yl)propanenitrile (PubChem CID 134278137) has the molecular formula C17H14N3O2+ and a molecular weight of 292.32 g/mol. Its IUPAC name is 3-(2-hydroxy-4-oxo-3-phenylpyrido[1,2-a]pyrimidin-1-ium-1-yl)propanenitrile.

Molecular Properties

Compound Name3-(2-hydroxy-4-oxo-3-phenylpyrido[1,2-a]pyrimidin-1-ium-1-yl)propanenitrile
PubChem CID134278137
Molecular FormulaC17H14N3O2+
Molecular Weight292.32 g/mol
Exact Mass292.11
IUPAC Name3-(2-hydroxy-4-oxo-3-phenylpyrido[1,2-a]pyrimidin-1-ium-1-yl)propanenitrile
SMILESN#CCC[n+]1c(O)c(-c2ccccc2)c(=O)n2ccccc21
InChIInChI=1S/C17H13N3O2/c18-10-6-12-20-14-9-4-5-11-19(14)16(21)15(17(20)22)13-7-2-1-3-8-13/h1-5,7-9,11H,6,12H2/p+1
InChIKeySKKLQJVZFBKKKZ-UHFFFAOYSA-O
XLogP1.87
TPSA69.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.32
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 3-(2-hydroxy-4-oxo-3-phenylpyrido[1,2-a]pyrimidin-1-ium-1-yl)propanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxy-4-oxo-3-phenylpyrido[1,2-a]pyrimidin-1-ium-1-yl)propanenitrile?
The IUPAC name of 3-(2-hydroxy-4-oxo-3-phenylpyrido[1,2-a]pyrimidin-1-ium-1-yl)propanenitrile (CID 134278137) is 3-(2-hydroxy-4-oxo-3-phenylpyrido[1,2-a]pyrimidin-1-ium-1-yl)propanenitrile.
What is the SMILES notation for 3-(2-hydroxy-4-oxo-3-phenylpyrido[1,2-a]pyrimidin-1-ium-1-yl)propanenitrile?
The canonical SMILES for 3-(2-hydroxy-4-oxo-3-phenylpyrido[1,2-a]pyrimidin-1-ium-1-yl)propanenitrile is N#CCC[n+]1c(O)c(-c2ccccc2)c(=O)n2ccccc21.
What is the InChIKey of 3-(2-hydroxy-4-oxo-3-phenylpyrido[1,2-a]pyrimidin-1-ium-1-yl)propanenitrile?
The InChIKey is SKKLQJVZFBKKKZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H13N3O2/c18-10-6-12-20-14-9-4-5-11-19(14)16(21)15(17(20)22)13-7-2-1-3-8-13/h1-5,7-9,11H,6,12H2/p+1.
What are the key properties of 3-(2-hydroxy-4-oxo-3-phenylpyrido[1,2-a]pyrimidin-1-ium-1-yl)propanenitrile?
3-(2-hydroxy-4-oxo-3-phenylpyrido[1,2-a]pyrimidin-1-ium-1-yl)propanenitrile has a molecular weight of 292.32 g/mol, XLogP of 1.87, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxy-4-oxo-3-phenylpyrido[1,2-a]pyrimidin-1-ium-1-yl)propanenitrile is sourced from PubChem (CID 134278137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).