4-(4-chlorophenyl)-2-(3-thiophen-2-ylphenyl)-6-(trifluoromethyl)pyrimidine

C21H12ClF3N2S — CID 90775755

IUPAC4-(4-chlorophenyl)-2-(3-thiophen-2-ylphenyl)-6-(trifluoromethyl)pyrimidine
SMILESFC(F)(F)c1cc(-c2ccc(Cl)cc2)nc(-c2cccc(-c3cccs3)c2)n1
InChIInChI=1S/C21H12ClF3N2S/c22-16-8-6-13(7-9-16)17-12-19(21(23,24)25)27-20(26-17)15-4-1-3-14(11-15)18-5-2-10-28-18/h1-12H
InChIKeyZHLVTBADCOJQRJ-UHFFFAOYSA-N
MW416.86 g/mol
LogP7.21
Rot. Bonds3

About 4-(4-chlorophenyl)-2-(3-thiophen-2-ylphenyl)-6-(trifluoromethyl)pyrimidine

4-(4-chlorophenyl)-2-(3-thiophen-2-ylphenyl)-6-(trifluoromethyl)pyrimidine (PubChem CID 90775755) has the molecular formula C21H12ClF3N2S and a molecular weight of 416.86 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-2-(3-thiophen-2-ylphenyl)-6-(trifluoromethyl)pyrimidine.

Molecular Properties

Compound Name4-(4-chlorophenyl)-2-(3-thiophen-2-ylphenyl)-6-(trifluoromethyl)pyrimidine
PubChem CID90775755
Molecular FormulaC21H12ClF3N2S
Molecular Weight416.86 g/mol
Exact Mass416.04
IUPAC Name4-(4-chlorophenyl)-2-(3-thiophen-2-ylphenyl)-6-(trifluoromethyl)pyrimidine
SMILESFC(F)(F)c1cc(-c2ccc(Cl)cc2)nc(-c2cccc(-c3cccs3)c2)n1
InChIInChI=1S/C21H12ClF3N2S/c22-16-8-6-13(7-9-16)17-12-19(21(23,24)25)27-20(26-17)15-4-1-3-14(11-15)18-5-2-10-28-18/h1-12H
InChIKeyZHLVTBADCOJQRJ-UHFFFAOYSA-N
XLogP7.21
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.86
LogP ≤ 57.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-(4-chlorophenyl)-2-(3-thiophen-2-ylphenyl)-6-(trifluoromethyl)pyrimidine 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 4-(4-chlorophenyl)-2-(3-thiophen-2-ylphenyl)-6-(trifluoromethyl)pyrimidine?
The IUPAC name of 4-(4-chlorophenyl)-2-(3-thiophen-2-ylphenyl)-6-(trifluoromethyl)pyrimidine (CID 90775755) is 4-(4-chlorophenyl)-2-(3-thiophen-2-ylphenyl)-6-(trifluoromethyl)pyrimidine.
What is the SMILES notation for 4-(4-chlorophenyl)-2-(3-thiophen-2-ylphenyl)-6-(trifluoromethyl)pyrimidine?
The canonical SMILES for 4-(4-chlorophenyl)-2-(3-thiophen-2-ylphenyl)-6-(trifluoromethyl)pyrimidine is FC(F)(F)c1cc(-c2ccc(Cl)cc2)nc(-c2cccc(-c3cccs3)c2)n1.
What is the InChIKey of 4-(4-chlorophenyl)-2-(3-thiophen-2-ylphenyl)-6-(trifluoromethyl)pyrimidine?
The InChIKey is ZHLVTBADCOJQRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12ClF3N2S/c22-16-8-6-13(7-9-16)17-12-19(21(23,24)25)27-20(26-17)15-4-1-3-14(11-15)18-5-2-10-28-18/h1-12H.
What are the key properties of 4-(4-chlorophenyl)-2-(3-thiophen-2-ylphenyl)-6-(trifluoromethyl)pyrimidine?
4-(4-chlorophenyl)-2-(3-thiophen-2-ylphenyl)-6-(trifluoromethyl)pyrimidine has a molecular weight of 416.86 g/mol, XLogP of 7.21, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-2-(3-thiophen-2-ylphenyl)-6-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 90775755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).