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

• ChemBase ID: 82513
• Molecular Formular: C13H16N4O2S
• Molecular Mass: 292.35674
• Monoisotopic Mass: 292.09939677
• SMILES: S(=O)(=O)(c1cnc(nc1N)c1ccccn1)C(C)(C)C
• Canonical SMILES: Nc1nc(ncc1S(=O)(=O)C(C)(C)C)c1ccccn1
• InChI: InChI=1S/C13H16N4O2S/c1-13(2,3)20(18,19)10-8-16-12(17-11(10)14)9-6-4-5-7-15-9/h4-8H,1-3H3,(H2,14,16,17)
• InChIKey: AFJQTXMEFXBCIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 175202-19-4
• MDL Number: MFCD00084869
• PubChem SID: 162069632
• PubChem CID: 2778673

CALCULATED PROPERTIES

• Acid pKa: 16.16484
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.5108896
• LogD (pH = 7.4): 1.5109222
• Log P: 1.5109227
• Molar Refractivity: 88.1786 cm^3
• Polarizability: 30.585384 Å^3
• Polar Surface Area: 98.83 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%