2-methyl-5-(2-methylpropane-2-sulfonyl)pyrimidin-4-amine

• ChemBase ID: 82463
• Molecular Formular: C9H15N3O2S
• Molecular Mass: 229.2993
• Monoisotopic Mass: 229.08849774
• SMILES: S(=O)(=O)(c1cnc(nc1N)C)C(C)(C)C
• Canonical SMILES: Cc1ncc(c(n1)N)S(=O)(=O)C(C)(C)C
• InChI: InChI=1S/C9H15N3O2S/c1-6-11-5-7(8(10)12-6)15(13,14)9(2,3)4/h5H,1-4H3,(H2,10,11,12)
• InChIKey: IPPJAHFTVBSZBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-5-(2-methylpropane-2-sulfonyl)pyrimidin-4-amine
• IUPAC Traditional name: 2-methyl-5-(2-methylpropane-2-sulfonyl)pyrimidin-4-amine
• Synonyms: 5-(tert-butylsulphonyl)-2-methylpyrimidin-4-amine

Database IDs

• CAS Number: 175201-85-1
• MDL Number: MFCD00067946
• PubChem SID: 162069582
• PubChem CID: 2778601

CALCULATED PROPERTIES

• Acid pKa: 16.591288
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.51386565
• LogD (pH = 7.4): 0.5142324
• Log P: 0.51423705
• Molar Refractivity: 59.9208 cm^3
• Polarizability: 22.997547 Å^3
• Polar Surface Area: 85.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true