4-chloro-5-methyl-2-(methylsulfanyl)pyrimidine

• ChemBase ID: 291942
• Molecular Formular: C6H7ClN2S
• Molecular Mass: 174.65118
• Monoisotopic Mass: 174.00184691
• SMILES: CSc1nc(Cl)c(C)cn1
• Canonical SMILES: CSc1ncc(c(n1)Cl)C
• InChI: InChI=1S/C6H7ClN2S/c1-4-3-8-6(10-2)9-5(4)7/h3H,1-2H3
• InChIKey: QZXWPYARYIQHIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-5-methyl-2-(methylsulfanyl)pyrimidine
• IUPAC Traditional name: 4-chloro-5-methyl-2-(methylsulfanyl)pyrimidine
• Synonyms: 4-Chloro-5-methyl-2-(methylthio)pyrimidine

Database IDs

• CAS Number: 61044-96-0; 8772364180-490203trc
• MDL Number: MFCD09951961
• PubChem SID: 180677473
• PubChem CID: 23562708

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6943266
• LogD (pH = 7.4): 2.6943812
• Log P: 2.694382
• Molar Refractivity: 46.3345 cm^3
• Polarizability: 17.179384 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%