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

• ChemBase ID: 82504
• Molecular Formular: C12H20N4O2S
• Molecular Mass: 284.3778
• Monoisotopic Mass: 284.1306969
• SMILES: S(=O)(=O)(c1cnc(nc1N)N1CCCC1)C(C)(C)C
• Canonical SMILES: Nc1nc(ncc1S(=O)(=O)C(C)(C)C)N1CCCC1
• InChI: InChI=1S/C12H20N4O2S/c1-12(2,3)19(17,18)9-8-14-11(15-10(9)13)16-6-4-5-7-16/h8H,4-7H2,1-3H3,(H2,13,14,15)
• InChIKey: QTPZUUASXILXDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-methylpropane-2-sulfonyl)-2-(pyrrolidin-1-yl)pyrimidin-4-amine
• IUPAC Traditional name: 5-(2-methylpropane-2-sulfonyl)-2-(pyrrolidin-1-yl)pyrimidin-4-amine
• Synonyms: 5-(tert-butylsulphonyl)-2-tetrahydro-1H-pyrrol-1-ylpyrimidin-4-amine; 5-(tert-butylsulfonyl)-2-tetrahydro-1H-pyrrol-1-ylpyrimidin-4-amine

Database IDs

• CAS Number: 175202-10-5
• MDL Number: MFCD00067983
• PubChem SID: 162069623
• PubChem CID: 2778663

CALCULATED PROPERTIES

• Acid pKa: 16.554745
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.3576716
• LogD (pH = 7.4): 1.3587168
• Log P: 1.3587302
• Molar Refractivity: 77.212 cm^3
• Polarizability: 29.006355 Å^3
• Polar Surface Area: 89.18 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%