4-benzylsulfanyl-2-chloro-6-(4-fluorophenyl)pyrimidine

C17H12ClFN2S — CID 146491031

IUPAC4-benzylsulfanyl-2-chloro-6-(4-fluorophenyl)pyrimidine
SMILESFc1ccc(-c2cc(SCc3ccccc3)nc(Cl)n2)cc1
InChIInChI=1S/C17H12ClFN2S/c18-17-20-15(13-6-8-14(19)9-7-13)10-16(21-17)22-11-12-4-2-1-3-5-12/h1-10H,11H2
InChIKeyWGUWATFGUDDGLQ-UHFFFAOYSA-N
MW330.82 g/mol
LogP5.23
Rot. Bonds4

About 4-benzylsulfanyl-2-chloro-6-(4-fluorophenyl)pyrimidine

4-benzylsulfanyl-2-chloro-6-(4-fluorophenyl)pyrimidine (PubChem CID 146491031) has the molecular formula C17H12ClFN2S and a molecular weight of 330.82 g/mol. Its IUPAC name is 4-benzylsulfanyl-2-chloro-6-(4-fluorophenyl)pyrimidine.

Molecular Properties

Compound Name4-benzylsulfanyl-2-chloro-6-(4-fluorophenyl)pyrimidine
PubChem CID146491031
Molecular FormulaC17H12ClFN2S
Molecular Weight330.82 g/mol
Exact Mass330.04
IUPAC Name4-benzylsulfanyl-2-chloro-6-(4-fluorophenyl)pyrimidine
SMILESFc1ccc(-c2cc(SCc3ccccc3)nc(Cl)n2)cc1
InChIInChI=1S/C17H12ClFN2S/c18-17-20-15(13-6-8-14(19)9-7-13)10-16(21-17)22-11-12-4-2-1-3-5-12/h1-10H,11H2
InChIKeyWGUWATFGUDDGLQ-UHFFFAOYSA-N
XLogP5.23
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.82
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-benzylsulfanyl-2-chloro-6-(4-fluorophenyl)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-benzylsulfanyl-2-chloro-6-(4-fluorophenyl)pyrimidine?
The IUPAC name of 4-benzylsulfanyl-2-chloro-6-(4-fluorophenyl)pyrimidine (CID 146491031) is 4-benzylsulfanyl-2-chloro-6-(4-fluorophenyl)pyrimidine.
What is the SMILES notation for 4-benzylsulfanyl-2-chloro-6-(4-fluorophenyl)pyrimidine?
The canonical SMILES for 4-benzylsulfanyl-2-chloro-6-(4-fluorophenyl)pyrimidine is Fc1ccc(-c2cc(SCc3ccccc3)nc(Cl)n2)cc1.
What is the InChIKey of 4-benzylsulfanyl-2-chloro-6-(4-fluorophenyl)pyrimidine?
The InChIKey is WGUWATFGUDDGLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClFN2S/c18-17-20-15(13-6-8-14(19)9-7-13)10-16(21-17)22-11-12-4-2-1-3-5-12/h1-10H,11H2.
What are the key properties of 4-benzylsulfanyl-2-chloro-6-(4-fluorophenyl)pyrimidine?
4-benzylsulfanyl-2-chloro-6-(4-fluorophenyl)pyrimidine has a molecular weight of 330.82 g/mol, XLogP of 5.23, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzylsulfanyl-2-chloro-6-(4-fluorophenyl)pyrimidine is sourced from PubChem (CID 146491031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).