4-(4-chlorophenyl)-2-phenyl-6-phenylsulfanylpyrimidine-5-carbonitrile

C23H14ClN3S — CID 3823549

IUPAC4-(4-chlorophenyl)-2-phenyl-6-phenylsulfanylpyrimidine-5-carbonitrile
SMILESN#Cc1c(Sc2ccccc2)nc(-c2ccccc2)nc1-c1ccc(Cl)cc1
InChIInChI=1S/C23H14ClN3S/c24-18-13-11-16(12-14-18)21-20(15-25)23(28-19-9-5-2-6-10-19)27-22(26-21)17-7-3-1-4-8-17/h1-14H
InChIKeyIXFXJQQMGUNKHV-UHFFFAOYSA-N
MW399.91 g/mol
LogP6.49
Rot. Bonds4

About 4-(4-chlorophenyl)-2-phenyl-6-phenylsulfanylpyrimidine-5-carbonitrile

4-(4-chlorophenyl)-2-phenyl-6-phenylsulfanylpyrimidine-5-carbonitrile (PubChem CID 3823549) has the molecular formula C23H14ClN3S and a molecular weight of 399.91 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-2-phenyl-6-phenylsulfanylpyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-(4-chlorophenyl)-2-phenyl-6-phenylsulfanylpyrimidine-5-carbonitrile
PubChem CID3823549
Molecular FormulaC23H14ClN3S
Molecular Weight399.91 g/mol
Exact Mass399.06
IUPAC Name4-(4-chlorophenyl)-2-phenyl-6-phenylsulfanylpyrimidine-5-carbonitrile
SMILESN#Cc1c(Sc2ccccc2)nc(-c2ccccc2)nc1-c1ccc(Cl)cc1
InChIInChI=1S/C23H14ClN3S/c24-18-13-11-16(12-14-18)21-20(15-25)23(28-19-9-5-2-6-10-19)27-22(26-21)17-7-3-1-4-8-17/h1-14H
InChIKeyIXFXJQQMGUNKHV-UHFFFAOYSA-N
XLogP6.49
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.91
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-(4-chlorophenyl)-2-phenyl-6-phenylsulfanylpyrimidine-5-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 4-(4-chlorophenyl)-2-phenyl-6-phenylsulfanylpyrimidine-5-carbonitrile?
The IUPAC name of 4-(4-chlorophenyl)-2-phenyl-6-phenylsulfanylpyrimidine-5-carbonitrile (CID 3823549) is 4-(4-chlorophenyl)-2-phenyl-6-phenylsulfanylpyrimidine-5-carbonitrile.
What is the SMILES notation for 4-(4-chlorophenyl)-2-phenyl-6-phenylsulfanylpyrimidine-5-carbonitrile?
The canonical SMILES for 4-(4-chlorophenyl)-2-phenyl-6-phenylsulfanylpyrimidine-5-carbonitrile is N#Cc1c(Sc2ccccc2)nc(-c2ccccc2)nc1-c1ccc(Cl)cc1.
What is the InChIKey of 4-(4-chlorophenyl)-2-phenyl-6-phenylsulfanylpyrimidine-5-carbonitrile?
The InChIKey is IXFXJQQMGUNKHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14ClN3S/c24-18-13-11-16(12-14-18)21-20(15-25)23(28-19-9-5-2-6-10-19)27-22(26-21)17-7-3-1-4-8-17/h1-14H.
What are the key properties of 4-(4-chlorophenyl)-2-phenyl-6-phenylsulfanylpyrimidine-5-carbonitrile?
4-(4-chlorophenyl)-2-phenyl-6-phenylsulfanylpyrimidine-5-carbonitrile has a molecular weight of 399.91 g/mol, XLogP of 6.49, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-2-phenyl-6-phenylsulfanylpyrimidine-5-carbonitrile is sourced from PubChem (CID 3823549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).