2-methanesulfonyl-4,6-dimethylpyrimidine

• ChemBase ID: 28671
• Molecular Formular: C7H10N2O2S
• Molecular Mass: 186.2315
• Monoisotopic Mass: 186.04629857
• SMILES: c1(nc(cc(n1)C)C)S(=O)(=O)C
• Canonical SMILES: Cc1cc(C)nc(n1)S(=O)(=O)C
• InChI: InChI=1S/C7H10N2O2S/c1-5-4-6(2)9-7(8-5)12(3,10)11/h4H,1-3H3
• InChIKey: ZHPSNGCLCHWTRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methanesulfonyl-4,6-dimethylpyrimidine
• IUPAC Traditional name: 2-mes-4,6-dimethylpyrimidine
• Synonyms: 4,6-Dimethyl-2-methylsulfonylpyrimidine; 4,6-Dimethyl-2-(methylsulphonyl)pyrimidine

Database IDs

• CAS Number: 35144-22-0
• MDL Number: MFCD03788286
• PubChem SID: 160991978
• PubChem CID: 2772382

CALCULATED PROPERTIES

• Acid pKa: 19.07298
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.16842964
• LogD (pH = 7.4): -0.16842964
• Log P: -0.16842964
• Molar Refractivity: 45.8549 cm^3
• Polarizability: 18.12116 Å^3
• Polar Surface Area: 59.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 98%