2-(2-Chloro-6-fluoro-benzylsulfanyl)-4,6-dimethyl-pyrimidine

C13H12ClFN2S — CID 798404

IUPAC2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4,6-dimethylpyrimidine
SMILESCC1=CC(=NC(=N1)SCC2=C(C=CC=C2Cl)F)C
InChIInChI=1S/C13H12ClFN2S/c1-8-6-9(2)17-13(16-8)18-7-10-11(14)4-3-5-12(10)15/h3-6H,7H2,1-2H3
InChIKeyPCSVLZBIHQQTQM-UHFFFAOYSA-N
MW282.76 g/mol
LogP4.10
Rot. Bonds3

About 2-(2-Chloro-6-fluoro-benzylsulfanyl)-4,6-dimethyl-pyrimidine

2-(2-Chloro-6-fluoro-benzylsulfanyl)-4,6-dimethyl-pyrimidine (PubChem CID 798404) has the molecular formula C13H12ClFN2S and a molecular weight of 282.76 g/mol. Its IUPAC name is 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4,6-dimethylpyrimidine.

Molecular Properties

Compound Name2-(2-Chloro-6-fluoro-benzylsulfanyl)-4,6-dimethyl-pyrimidine
PubChem CID798404
Molecular FormulaC13H12ClFN2S
Molecular Weight282.76 g/mol
Exact Mass282.04
IUPAC Name2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4,6-dimethylpyrimidine
SMILESCC1=CC(=NC(=N1)SCC2=C(C=CC=C2Cl)F)C
InChIInChI=1S/C13H12ClFN2S/c1-8-6-9(2)17-13(16-8)18-7-10-11(14)4-3-5-12(10)15/h3-6H,7H2,1-2H3
InChIKeyPCSVLZBIHQQTQM-UHFFFAOYSA-N
XLogP4.10
TPSA51.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity259

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.76
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-(2-Chloro-6-fluoro-benzylsulfanyl)-4,6-dimethyl-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 2-(2-Chloro-6-fluoro-benzylsulfanyl)-4,6-dimethyl-pyrimidine?
The IUPAC name of 2-(2-Chloro-6-fluoro-benzylsulfanyl)-4,6-dimethyl-pyrimidine (CID 798404) is 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4,6-dimethylpyrimidine.
What is the SMILES notation for 2-(2-Chloro-6-fluoro-benzylsulfanyl)-4,6-dimethyl-pyrimidine?
The canonical SMILES for 2-(2-Chloro-6-fluoro-benzylsulfanyl)-4,6-dimethyl-pyrimidine is CC1=CC(=NC(=N1)SCC2=C(C=CC=C2Cl)F)C.
What is the InChIKey of 2-(2-Chloro-6-fluoro-benzylsulfanyl)-4,6-dimethyl-pyrimidine?
The InChIKey is PCSVLZBIHQQTQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClFN2S/c1-8-6-9(2)17-13(16-8)18-7-10-11(14)4-3-5-12(10)15/h3-6H,7H2,1-2H3.
What are the key properties of 2-(2-Chloro-6-fluoro-benzylsulfanyl)-4,6-dimethyl-pyrimidine?
2-(2-Chloro-6-fluoro-benzylsulfanyl)-4,6-dimethyl-pyrimidine has a molecular weight of 282.76 g/mol, XLogP of 4.10, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-Chloro-6-fluoro-benzylsulfanyl)-4,6-dimethyl-pyrimidine is sourced from PubChem (CID 798404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).