5-(propane-2-sulfonyl)-2-(pyridin-2-yl)pyrimidin-4-amine

• ChemBase ID: 82497
• Molecular Formular: C12H14N4O2S
• Molecular Mass: 278.33016
• Monoisotopic Mass: 278.08374671
• SMILES: S(=O)(=O)(c1cnc(nc1N)c1ccccn1)C(C)C
• Canonical SMILES: Nc1nc(ncc1S(=O)(=O)C(C)C)c1ccccn1
• InChI: InChI=1S/C12H14N4O2S/c1-8(2)19(17,18)10-7-15-12(16-11(10)13)9-5-3-4-6-14-9/h3-8H,1-2H3,(H2,13,15,16)
• InChIKey: LLEOEXZPCYOBOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(propane-2-sulfonyl)-2-(pyridin-2-yl)pyrimidin-4-amine
• IUPAC Traditional name: 5-(propane-2-sulfonyl)-2-(pyridin-2-yl)pyrimidin-4-amine
• Synonyms: 5-(isopropylsulphonyl)-2-(2-pyridyl)pyrimidin-4-amine

Database IDs

• CAS Number: 175202-02-5
• MDL Number: MFCD00067974
• PubChem SID: 162069616
• PubChem CID: 2778653

CALCULATED PROPERTIES

• Acid pKa: 16.179836
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.2419475
• LogD (pH = 7.4): 1.2419803
• Log P: 1.2419807
• Molar Refractivity: 83.6234 cm^3
• Polarizability: 28.748678 Å^3
• Polar Surface Area: 98.83 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true