2-benzylsulfanyl-4-(4-chlorophenyl)-6-ethoxypyrimidine-5-carbonitrile

C20H16ClN3OS — CID 71525061

IUPAC2-benzylsulfanyl-4-(4-chlorophenyl)-6-ethoxypyrimidine-5-carbonitrile
SMILESCCOc1nc(SCc2ccccc2)nc(-c2ccc(Cl)cc2)c1C#N
InChIInChI=1S/C20H16ClN3OS/c1-2-25-19-17(12-22)18(15-8-10-16(21)11-9-15)23-20(24-19)26-13-14-6-4-3-5-7-14/h3-11H,2,13H2,1H3
InChIKeyQIRAGTFDWWCJMU-UHFFFAOYSA-N
MW381.89 g/mol
LogP5.36
Rot. Bonds6

About 2-benzylsulfanyl-4-(4-chlorophenyl)-6-ethoxypyrimidine-5-carbonitrile

2-benzylsulfanyl-4-(4-chlorophenyl)-6-ethoxypyrimidine-5-carbonitrile (PubChem CID 71525061) has the molecular formula C20H16ClN3OS and a molecular weight of 381.89 g/mol. Its IUPAC name is 2-benzylsulfanyl-4-(4-chlorophenyl)-6-ethoxypyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-benzylsulfanyl-4-(4-chlorophenyl)-6-ethoxypyrimidine-5-carbonitrile
PubChem CID71525061
Molecular FormulaC20H16ClN3OS
Molecular Weight381.89 g/mol
Exact Mass381.07
IUPAC Name2-benzylsulfanyl-4-(4-chlorophenyl)-6-ethoxypyrimidine-5-carbonitrile
SMILESCCOc1nc(SCc2ccccc2)nc(-c2ccc(Cl)cc2)c1C#N
InChIInChI=1S/C20H16ClN3OS/c1-2-25-19-17(12-22)18(15-8-10-16(21)11-9-15)23-20(24-19)26-13-14-6-4-3-5-7-14/h3-11H,2,13H2,1H3
InChIKeyQIRAGTFDWWCJMU-UHFFFAOYSA-N
XLogP5.36
TPSA58.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.89
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-benzylsulfanyl-4-(4-chlorophenyl)-6-ethoxypyrimidine-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 2-benzylsulfanyl-4-(4-chlorophenyl)-6-ethoxypyrimidine-5-carbonitrile?
The IUPAC name of 2-benzylsulfanyl-4-(4-chlorophenyl)-6-ethoxypyrimidine-5-carbonitrile (CID 71525061) is 2-benzylsulfanyl-4-(4-chlorophenyl)-6-ethoxypyrimidine-5-carbonitrile.
What is the SMILES notation for 2-benzylsulfanyl-4-(4-chlorophenyl)-6-ethoxypyrimidine-5-carbonitrile?
The canonical SMILES for 2-benzylsulfanyl-4-(4-chlorophenyl)-6-ethoxypyrimidine-5-carbonitrile is CCOc1nc(SCc2ccccc2)nc(-c2ccc(Cl)cc2)c1C#N.
What is the InChIKey of 2-benzylsulfanyl-4-(4-chlorophenyl)-6-ethoxypyrimidine-5-carbonitrile?
The InChIKey is QIRAGTFDWWCJMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN3OS/c1-2-25-19-17(12-22)18(15-8-10-16(21)11-9-15)23-20(24-19)26-13-14-6-4-3-5-7-14/h3-11H,2,13H2,1H3.
What are the key properties of 2-benzylsulfanyl-4-(4-chlorophenyl)-6-ethoxypyrimidine-5-carbonitrile?
2-benzylsulfanyl-4-(4-chlorophenyl)-6-ethoxypyrimidine-5-carbonitrile has a molecular weight of 381.89 g/mol, XLogP of 5.36, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-4-(4-chlorophenyl)-6-ethoxypyrimidine-5-carbonitrile is sourced from PubChem (CID 71525061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).