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

• ChemBase ID: 82508
• Molecular Formular: C12H20N4O2S
• Molecular Mass: 284.3778
• Monoisotopic Mass: 284.1306969
• SMILES: S(=O)(=O)(c1cnc(nc1N)N1CCCCC1)C(C)C
• Canonical SMILES: Nc1nc(ncc1S(=O)(=O)C(C)C)N1CCCCC1
• InChI: InChI=1S/C12H20N4O2S/c1-9(2)19(17,18)10-8-14-12(15-11(10)13)16-6-4-3-5-7-16/h8-9H,3-7H2,1-2H3,(H2,13,14,15)
• InChIKey: PVIHKPOAMYVAHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(piperidin-1-yl)-5-(propane-2-sulfonyl)pyrimidin-4-amine
• IUPAC Traditional name: 2-(piperidin-1-yl)-5-(propane-2-sulfonyl)pyrimidin-4-amine
• Synonyms: 5-(isopropylsulphonyl)-2-piperidinopyrimidin-4-amine; 5-(isopropylsulfonyl)-2-piperidinopyrimidin-4-amine

Database IDs

• CAS Number: 175202-15-0
• MDL Number: MFCD00084880
• PubChem SID: 162069627
• PubChem CID: 2778668

CALCULATED PROPERTIES

• Acid pKa: 16.570545
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.3694537
• LogD (pH = 7.4): 1.3705194
• Log P: 1.370533
• Molar Refractivity: 77.2578 cm^3
• Polarizability: 29.00646 Å^3
• Polar Surface Area: 89.18 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%