2-methyl-5-(propane-1-sulfonyl)pyrimidin-4-amine

• ChemBase ID: 82503
• Molecular Formular: C8H13N3O2S
• Molecular Mass: 215.27272
• Monoisotopic Mass: 215.07284767
• SMILES: S(=O)(=O)(c1cnc(nc1N)C)CCC
• Canonical SMILES: CCCS(=O)(=O)c1cnc(nc1N)C
• InChI: InChI=1S/C8H13N3O2S/c1-3-4-14(12,13)7-5-10-6(2)11-8(7)9/h5H,3-4H2,1-2H3,(H2,9,10,11)
• InChIKey: KBXTZVYHLQJYON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-5-(propane-1-sulfonyl)pyrimidin-4-amine
• IUPAC Traditional name: 2-methyl-5-(propane-1-sulfonyl)pyrimidin-4-amine
• Synonyms: 2-methyl-5-(propylsulfonyl)pyrimidin-4-amine; 2-methyl-5-(propylsulphonyl)pyrimidin-4-amine

Database IDs

• CAS Number: 175202-09-2
• MDL Number: MFCD00067982
• PubChem SID: 162069622
• PubChem CID: 2778662

CALCULATED PROPERTIES

• Acid pKa: 16.621256
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.21362054
• LogD (pH = 7.4): 0.21400344
• Log P: 0.21400833
• Molar Refractivity: 55.5538 cm^3
• Polarizability: 21.16908 Å^3
• Polar Surface Area: 85.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%