5-methanesulfonyl-4-methylpyrimidin-2-amine

• ChemBase ID: 59279
• Molecular Formular: C6H9N3O2S
• Molecular Mass: 187.21956
• Monoisotopic Mass: 187.04154754
• SMILES: c1nc(nc(c1S(=O)(=O)C)C)N
• Canonical SMILES: Nc1ncc(c(n1)C)S(=O)(=O)C
• InChI: InChI=1S/C6H9N3O2S/c1-4-5(12(2,10)11)3-8-6(7)9-4/h3H,1-2H3,(H2,7,8,9)
• InChIKey: VHUNLEASJZCILL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methanesulfonyl-4-methylpyrimidin-2-amine
• IUPAC Traditional name: 5-methanesulfonyl-4-methylpyrimidin-2-amine
• Synonyms: 4-Methyl-5-(methylsulfonyl)pyrimidin-2-amine; 4-methyl-5-(methylsulfonyl)-2-pyrimidinamine

Database IDs

• CAS Number: 1255147-35-3
• MDL Number: MFCD18064604
• PubChem SID: 162064042
• PubChem CID: 51072302

CALCULATED PROPERTIES

• Acid pKa: 15.177779
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.1287292
• LogD (pH = 7.4): -1.1287258
• Log P: -1.1287258
• Molar Refractivity: 45.9638 cm^3
• Polarizability: 17.522507 Å^3
• Polar Surface Area: 85.94 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false