1-(4-methylphenyl)-3-oxo-1-(trifluoromethyl)-2H-pyrido[1,2-c]pyrimidine-4-carbonitrile

C17H12F3N3O — CID 5019991

IUPAC1-(4-methylphenyl)-3-oxo-1-(trifluoromethyl)-2H-pyrido[1,2-c]pyrimidine-4-carbonitrile
SMILESCc1ccc(C2(C(F)(F)F)NC(=O)C(C#N)=C3C=CC=CN32)cc1
InChIInChI=1S/C17H12F3N3O/c1-11-5-7-12(8-6-11)16(17(18,19)20)22-15(24)13(10-21)14-4-2-3-9-23(14)16/h2-9H,1H3,(H,22,24)
InChIKeyWYGYAKMOTDNHDL-UHFFFAOYSA-N
MW331.30 g/mol
LogP3.00
Rot. Bonds1

About 1-(4-methylphenyl)-3-oxo-1-(trifluoromethyl)-2H-pyrido[1,2-c]pyrimidine-4-carbonitrile

1-(4-methylphenyl)-3-oxo-1-(trifluoromethyl)-2H-pyrido[1,2-c]pyrimidine-4-carbonitrile (PubChem CID 5019991) has the molecular formula C17H12F3N3O and a molecular weight of 331.30 g/mol. Its IUPAC name is 1-(4-methylphenyl)-3-oxo-1-(trifluoromethyl)-2H-pyrido[1,2-c]pyrimidine-4-carbonitrile.

Molecular Properties

Compound Name1-(4-methylphenyl)-3-oxo-1-(trifluoromethyl)-2H-pyrido[1,2-c]pyrimidine-4-carbonitrile
PubChem CID5019991
Molecular FormulaC17H12F3N3O
Molecular Weight331.30 g/mol
Exact Mass331.09
IUPAC Name1-(4-methylphenyl)-3-oxo-1-(trifluoromethyl)-2H-pyrido[1,2-c]pyrimidine-4-carbonitrile
SMILESCc1ccc(C2(C(F)(F)F)NC(=O)C(C#N)=C3C=CC=CN32)cc1
InChIInChI=1S/C17H12F3N3O/c1-11-5-7-12(8-6-11)16(17(18,19)20)22-15(24)13(10-21)14-4-2-3-9-23(14)16/h2-9H,1H3,(H,22,24)
InChIKeyWYGYAKMOTDNHDL-UHFFFAOYSA-N
XLogP3.00
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.30
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-(4-methylphenyl)-3-oxo-1-(trifluoromethyl)-2H-pyrido[1,2-c]pyrimidine-4-carbonitrile 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 1-(4-methylphenyl)-3-oxo-1-(trifluoromethyl)-2H-pyrido[1,2-c]pyrimidine-4-carbonitrile?
The IUPAC name of 1-(4-methylphenyl)-3-oxo-1-(trifluoromethyl)-2H-pyrido[1,2-c]pyrimidine-4-carbonitrile (CID 5019991) is 1-(4-methylphenyl)-3-oxo-1-(trifluoromethyl)-2H-pyrido[1,2-c]pyrimidine-4-carbonitrile.
What is the SMILES notation for 1-(4-methylphenyl)-3-oxo-1-(trifluoromethyl)-2H-pyrido[1,2-c]pyrimidine-4-carbonitrile?
The canonical SMILES for 1-(4-methylphenyl)-3-oxo-1-(trifluoromethyl)-2H-pyrido[1,2-c]pyrimidine-4-carbonitrile is Cc1ccc(C2(C(F)(F)F)NC(=O)C(C#N)=C3C=CC=CN32)cc1.
What is the InChIKey of 1-(4-methylphenyl)-3-oxo-1-(trifluoromethyl)-2H-pyrido[1,2-c]pyrimidine-4-carbonitrile?
The InChIKey is WYGYAKMOTDNHDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F3N3O/c1-11-5-7-12(8-6-11)16(17(18,19)20)22-15(24)13(10-21)14-4-2-3-9-23(14)16/h2-9H,1H3,(H,22,24).
What are the key properties of 1-(4-methylphenyl)-3-oxo-1-(trifluoromethyl)-2H-pyrido[1,2-c]pyrimidine-4-carbonitrile?
1-(4-methylphenyl)-3-oxo-1-(trifluoromethyl)-2H-pyrido[1,2-c]pyrimidine-4-carbonitrile has a molecular weight of 331.30 g/mol, XLogP of 3.00, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-3-oxo-1-(trifluoromethyl)-2H-pyrido[1,2-c]pyrimidine-4-carbonitrile is sourced from PubChem (CID 5019991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).