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

C20H20N3O2+ — CID 134278134

IUPAC3-[2-hydroxy-4-oxo-3-(3-propan-2-ylphenyl)pyrido[1,2-a]pyrimidin-1-ium-1-yl]propanenitrile
SMILESCC(C)c1cccc(-c2c(O)[n+](CCC#N)c3ccccn3c2=O)c1
InChIInChI=1S/C20H19N3O2/c1-14(2)15-7-5-8-16(13-15)18-19(24)22-11-4-3-9-17(22)23(20(18)25)12-6-10-21/h3-5,7-9,11,13-14H,6,12H2,1-2H3/p+1
InChIKeyZOQLVULCVRIXMV-UHFFFAOYSA-O
MW334.40 g/mol
LogP3.00
Rot. Bonds4

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

3-[2-hydroxy-4-oxo-3-(3-propan-2-ylphenyl)pyrido[1,2-a]pyrimidin-1-ium-1-yl]propanenitrile (PubChem CID 134278134) has the molecular formula C20H20N3O2+ and a molecular weight of 334.40 g/mol. Its IUPAC name is 3-[2-hydroxy-4-oxo-3-(3-propan-2-ylphenyl)pyrido[1,2-a]pyrimidin-1-ium-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[2-hydroxy-4-oxo-3-(3-propan-2-ylphenyl)pyrido[1,2-a]pyrimidin-1-ium-1-yl]propanenitrile
PubChem CID134278134
Molecular FormulaC20H20N3O2+
Molecular Weight334.40 g/mol
Exact Mass334.16
IUPAC Name3-[2-hydroxy-4-oxo-3-(3-propan-2-ylphenyl)pyrido[1,2-a]pyrimidin-1-ium-1-yl]propanenitrile
SMILESCC(C)c1cccc(-c2c(O)[n+](CCC#N)c3ccccn3c2=O)c1
InChIInChI=1S/C20H19N3O2/c1-14(2)15-7-5-8-16(13-15)18-19(24)22-11-4-3-9-17(22)23(20(18)25)12-6-10-21/h3-5,7-9,11,13-14H,6,12H2,1-2H3/p+1
InChIKeyZOQLVULCVRIXMV-UHFFFAOYSA-O
XLogP3.00
TPSA69.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.40
LogP ≤ 53.00
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-(3-propan-2-ylphenyl)pyrido[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-(3-propan-2-ylphenyl)pyrido[1,2-a]pyrimidin-1-ium-1-yl]propanenitrile?
The IUPAC name of 3-[2-hydroxy-4-oxo-3-(3-propan-2-ylphenyl)pyrido[1,2-a]pyrimidin-1-ium-1-yl]propanenitrile (CID 134278134) is 3-[2-hydroxy-4-oxo-3-(3-propan-2-ylphenyl)pyrido[1,2-a]pyrimidin-1-ium-1-yl]propanenitrile.
What is the SMILES notation for 3-[2-hydroxy-4-oxo-3-(3-propan-2-ylphenyl)pyrido[1,2-a]pyrimidin-1-ium-1-yl]propanenitrile?
The canonical SMILES for 3-[2-hydroxy-4-oxo-3-(3-propan-2-ylphenyl)pyrido[1,2-a]pyrimidin-1-ium-1-yl]propanenitrile is CC(C)c1cccc(-c2c(O)[n+](CCC#N)c3ccccn3c2=O)c1.
What is the InChIKey of 3-[2-hydroxy-4-oxo-3-(3-propan-2-ylphenyl)pyrido[1,2-a]pyrimidin-1-ium-1-yl]propanenitrile?
The InChIKey is ZOQLVULCVRIXMV-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H19N3O2/c1-14(2)15-7-5-8-16(13-15)18-19(24)22-11-4-3-9-17(22)23(20(18)25)12-6-10-21/h3-5,7-9,11,13-14H,6,12H2,1-2H3/p+1.
What are the key properties of 3-[2-hydroxy-4-oxo-3-(3-propan-2-ylphenyl)pyrido[1,2-a]pyrimidin-1-ium-1-yl]propanenitrile?
3-[2-hydroxy-4-oxo-3-(3-propan-2-ylphenyl)pyrido[1,2-a]pyrimidin-1-ium-1-yl]propanenitrile has a molecular weight of 334.40 g/mol, XLogP of 3.00, 4 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-(3-propan-2-ylphenyl)pyrido[1,2-a]pyrimidin-1-ium-1-yl]propanenitrile is sourced from PubChem (CID 134278134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).