4-chloro-2-phenyl-6-(phenylsulfanylmethyl)pyrimidine

C17H13ClN2S — CID 1486730

IUPAC4-chloro-2-phenyl-6-(phenylsulfanylmethyl)pyrimidine
SMILESClc1cc(CSc2ccccc2)nc(-c2ccccc2)n1
InChIInChI=1S/C17H13ClN2S/c18-16-11-14(12-21-15-9-5-2-6-10-15)19-17(20-16)13-7-3-1-4-8-13/h1-11H,12H2
InChIKeyDDUWJCZEDNCGNG-UHFFFAOYSA-N
MW312.83 g/mol
LogP5.09
Rot. Bonds4

About 4-chloro-2-phenyl-6-(phenylsulfanylmethyl)pyrimidine

4-chloro-2-phenyl-6-(phenylsulfanylmethyl)pyrimidine (PubChem CID 1486730) has the molecular formula C17H13ClN2S and a molecular weight of 312.83 g/mol. Its IUPAC name is 4-chloro-2-phenyl-6-(phenylsulfanylmethyl)pyrimidine.

Molecular Properties

Compound Name4-chloro-2-phenyl-6-(phenylsulfanylmethyl)pyrimidine
PubChem CID1486730
Molecular FormulaC17H13ClN2S
Molecular Weight312.83 g/mol
Exact Mass312.05
IUPAC Name4-chloro-2-phenyl-6-(phenylsulfanylmethyl)pyrimidine
SMILESClc1cc(CSc2ccccc2)nc(-c2ccccc2)n1
InChIInChI=1S/C17H13ClN2S/c18-16-11-14(12-21-15-9-5-2-6-10-15)19-17(20-16)13-7-3-1-4-8-13/h1-11H,12H2
InChIKeyDDUWJCZEDNCGNG-UHFFFAOYSA-N
XLogP5.09
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.83
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-chloro-2-phenyl-6-(phenylsulfanylmethyl)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-chloro-2-phenyl-6-(phenylsulfanylmethyl)pyrimidine?
The IUPAC name of 4-chloro-2-phenyl-6-(phenylsulfanylmethyl)pyrimidine (CID 1486730) is 4-chloro-2-phenyl-6-(phenylsulfanylmethyl)pyrimidine.
What is the SMILES notation for 4-chloro-2-phenyl-6-(phenylsulfanylmethyl)pyrimidine?
The canonical SMILES for 4-chloro-2-phenyl-6-(phenylsulfanylmethyl)pyrimidine is Clc1cc(CSc2ccccc2)nc(-c2ccccc2)n1.
What is the InChIKey of 4-chloro-2-phenyl-6-(phenylsulfanylmethyl)pyrimidine?
The InChIKey is DDUWJCZEDNCGNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN2S/c18-16-11-14(12-21-15-9-5-2-6-10-15)19-17(20-16)13-7-3-1-4-8-13/h1-11H,12H2.
What are the key properties of 4-chloro-2-phenyl-6-(phenylsulfanylmethyl)pyrimidine?
4-chloro-2-phenyl-6-(phenylsulfanylmethyl)pyrimidine has a molecular weight of 312.83 g/mol, XLogP of 5.09, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-phenyl-6-(phenylsulfanylmethyl)pyrimidine is sourced from PubChem (CID 1486730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).