2-(4-chlorophenyl)sulfanyl-4-(2-methylpropyl)-6-phenylsulfanylpyrimidine-5-carbonitrile

C21H18ClN3S2 — CID 123308707

IUPAC2-(4-chlorophenyl)sulfanyl-4-(2-methylpropyl)-6-phenylsulfanylpyrimidine-5-carbonitrile
SMILESCC(C)Cc1nc(Sc2ccc(Cl)cc2)nc(Sc2ccccc2)c1C#N
InChIInChI=1S/C21H18ClN3S2/c1-14(2)12-19-18(13-23)20(26-16-6-4-3-5-7-16)25-21(24-19)27-17-10-8-15(22)9-11-17/h3-11,14H,12H2,1-2H3
InChIKeyGCQBANSCLJDDNB-UHFFFAOYSA-N
MW411.98 g/mol
LogP6.50
Rot. Bonds6

About 2-(4-chlorophenyl)sulfanyl-4-(2-methylpropyl)-6-phenylsulfanylpyrimidine-5-carbonitrile

2-(4-chlorophenyl)sulfanyl-4-(2-methylpropyl)-6-phenylsulfanylpyrimidine-5-carbonitrile (PubChem CID 123308707) has the molecular formula C21H18ClN3S2 and a molecular weight of 411.98 g/mol. Its IUPAC name is 2-(4-chlorophenyl)sulfanyl-4-(2-methylpropyl)-6-phenylsulfanylpyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-(4-chlorophenyl)sulfanyl-4-(2-methylpropyl)-6-phenylsulfanylpyrimidine-5-carbonitrile
PubChem CID123308707
Molecular FormulaC21H18ClN3S2
Molecular Weight411.98 g/mol
Exact Mass411.06
IUPAC Name2-(4-chlorophenyl)sulfanyl-4-(2-methylpropyl)-6-phenylsulfanylpyrimidine-5-carbonitrile
SMILESCC(C)Cc1nc(Sc2ccc(Cl)cc2)nc(Sc2ccccc2)c1C#N
InChIInChI=1S/C21H18ClN3S2/c1-14(2)12-19-18(13-23)20(26-16-6-4-3-5-7-16)25-21(24-19)27-17-10-8-15(22)9-11-17/h3-11,14H,12H2,1-2H3
InChIKeyGCQBANSCLJDDNB-UHFFFAOYSA-N
XLogP6.50
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.98
LogP ≤ 56.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-(4-chlorophenyl)sulfanyl-4-(2-methylpropyl)-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

Related Compounds

CID 1479841
CID 1479841
CID 507178
CID 507178
CID 2745452
CID 2745452
CID 2765601
CID 2765601
CID 2810736
CID 2810736
CID 25132939
CID 25132939
CID 46889040
CID 46889040
CID 54578482
CID 54578482
CID 54768714
CID 54768714
CID 54768715
CID 54768715
CID 54768716
CID 54768716
CID 54772079
CID 54772079

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)sulfanyl-4-(2-methylpropyl)-6-phenylsulfanylpyrimidine-5-carbonitrile?
The IUPAC name of 2-(4-chlorophenyl)sulfanyl-4-(2-methylpropyl)-6-phenylsulfanylpyrimidine-5-carbonitrile (CID 123308707) is 2-(4-chlorophenyl)sulfanyl-4-(2-methylpropyl)-6-phenylsulfanylpyrimidine-5-carbonitrile.
What is the SMILES notation for 2-(4-chlorophenyl)sulfanyl-4-(2-methylpropyl)-6-phenylsulfanylpyrimidine-5-carbonitrile?
The canonical SMILES for 2-(4-chlorophenyl)sulfanyl-4-(2-methylpropyl)-6-phenylsulfanylpyrimidine-5-carbonitrile is CC(C)Cc1nc(Sc2ccc(Cl)cc2)nc(Sc2ccccc2)c1C#N.
What is the InChIKey of 2-(4-chlorophenyl)sulfanyl-4-(2-methylpropyl)-6-phenylsulfanylpyrimidine-5-carbonitrile?
The InChIKey is GCQBANSCLJDDNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN3S2/c1-14(2)12-19-18(13-23)20(26-16-6-4-3-5-7-16)25-21(24-19)27-17-10-8-15(22)9-11-17/h3-11,14H,12H2,1-2H3.
What are the key properties of 2-(4-chlorophenyl)sulfanyl-4-(2-methylpropyl)-6-phenylsulfanylpyrimidine-5-carbonitrile?
2-(4-chlorophenyl)sulfanyl-4-(2-methylpropyl)-6-phenylsulfanylpyrimidine-5-carbonitrile has a molecular weight of 411.98 g/mol, XLogP of 6.50, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)sulfanyl-4-(2-methylpropyl)-6-phenylsulfanylpyrimidine-5-carbonitrile is sourced from PubChem (CID 123308707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).