5-(2-methylpropane-2-sulfonyl)pyrimidine-2,4-diamine

• ChemBase ID: 82511
• Molecular Formular: C8H14N4O2S
• Molecular Mass: 230.28736
• Monoisotopic Mass: 230.08374671
• SMILES: S(=O)(=O)(c1cnc(nc1N)N)C(C)(C)C
• Canonical SMILES: Nc1ncc(c(n1)N)S(=O)(=O)C(C)(C)C
• InChI: InChI=1S/C8H14N4O2S/c1-8(2,3)15(13,14)5-4-11-7(10)12-6(5)9/h4H,1-3H3,(H4,9,10,11,12)
• InChIKey: OJZIKVJYVVQUDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-methylpropane-2-sulfonyl)pyrimidine-2,4-diamine
• IUPAC Traditional name: 5-(2-methylpropane-2-sulfonyl)pyrimidine-2,4-diamine
• Synonyms: 5-(tert-butylsulphonyl)pyrimidine-2,4-diamine

Database IDs

• CAS Number: 175202-17-2
• MDL Number: MFCD00084919
• PubChem SID: 162069630
• PubChem CID: 2778671

CALCULATED PROPERTIES

• Acid pKa: 15.156616
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.013433661
• LogD (pH = 7.4): 0.015930995
• Log P: 0.015962943
• Molar Refractivity: 59.9428 cm^3
• Polarizability: 22.404102 Å^3
• Polar Surface Area: 111.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true