5-(2-methylpropane-2-sulfonyl)-2-(piperidin-1-yl)pyrimidin-4-amine

• ChemBase ID: 82509
• Molecular Formular: C13H22N4O2S
• Molecular Mass: 298.40438
• Monoisotopic Mass: 298.14634696
• SMILES: S(=O)(=O)(c1cnc(nc1N)N1CCCCC1)C(C)(C)C
• Canonical SMILES: Nc1nc(ncc1S(=O)(=O)C(C)(C)C)N1CCCCC1
• InChI: InChI=1S/C13H22N4O2S/c1-13(2,3)20(18,19)10-9-15-12(16-11(10)14)17-7-5-4-6-8-17/h9H,4-8H2,1-3H3,(H2,14,15,16)
• InChIKey: HQQKBPGIADJWIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-methylpropane-2-sulfonyl)-2-(piperidin-1-yl)pyrimidin-4-amine
• IUPAC Traditional name: 5-(2-methylpropane-2-sulfonyl)-2-(piperidin-1-yl)pyrimidin-4-amine
• Synonyms: 5-(tert-butylsulphonyl)-2-piperidinopyrimidin-4-amine

Database IDs

• CAS Number: 175202-16-1
• MDL Number: MFCD00084868
• PubChem SID: 162069628
• PubChem CID: 2778670

CALCULATED PROPERTIES

• Acid pKa: 16.554747
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.8022403
• LogD (pH = 7.4): 1.8032856
• Log P: 1.8032988
• Molar Refractivity: 81.813 cm^3
• Polarizability: 30.838911 Å^3
• Polar Surface Area: 89.18 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true