5-(2-methylpropane-2-sulfonyl)-2-(morpholin-4-yl)pyrimidin-4-amine

• ChemBase ID: 82505
• Molecular Formular: C12H20N4O3S
• Molecular Mass: 300.3772
• Monoisotopic Mass: 300.12561152
• SMILES: S(=O)(=O)(c1cnc(nc1N)N1CCOCC1)C(C)(C)C
• Canonical SMILES: Nc1nc(ncc1S(=O)(=O)C(C)(C)C)N1CCOCC1
• InChI: InChI=1S/C12H20N4O3S/c1-12(2,3)20(17,18)9-8-14-11(15-10(9)13)16-4-6-19-7-5-16/h8H,4-7H2,1-3H3,(H2,13,14,15)
• InChIKey: GDHZZUDBHRLEQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-methylpropane-2-sulfonyl)-2-(morpholin-4-yl)pyrimidin-4-amine
• IUPAC Traditional name: 5-(2-methylpropane-2-sulfonyl)-2-(morpholin-4-yl)pyrimidin-4-amine
• Synonyms: 5-(tert-butylsulfonyl)-2-morpholinopyrimidin-4-amine; 5-(tert-butylsulphonyl)-2-morpholinopyrimidin-4-amine

Database IDs

• CAS Number: 175202-11-6
• MDL Number: MFCD00084867
• PubChem SID: 162069624
• PubChem CID: 2778665

CALCULATED PROPERTIES

• Acid pKa: 16.54851
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 0.73347837
• LogD (pH = 7.4): 0.7344203
• Log P: 0.7344323
• Molar Refractivity: 78.7455 cm^3
• Polarizability: 29.738949 Å^3
• Polar Surface Area: 98.41 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%