N-{2-methyl-5-[(6-phenylpyrimidin-4-yl)amino]phenyl}methanesulfonamide

• ChemBase ID: 4827
• Molecular Formular: C18H18N4O2S
• Molecular Mass: 354.42612
• Monoisotopic Mass: 354.11504684
• SMILES: c1(ccc(cc1NS(=O)(=O)C)Nc1cc(ncn1)c1ccccc1)C
• Canonical SMILES: Cc1ccc(cc1NS(=O)(=O)C)Nc1ncnc(c1)c1ccccc1
• InChI: InChI=1S/C18H18N4O2S/c1-13-8-9-15(10-16(13)22-25(2,23)24)21-18-11-17(19-12-20-18)14-6-4-3-5-7-14/h3-12,22H,1-2H3,(H,19,20,21)
• InChIKey: CXQRKICWSCAUGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-methyl-5-[(6-phenylpyrimidin-4-yl)amino]phenyl}methanesulfonamide
• IUPAC Traditional name: N-{2-methyl-5-[(6-phenylpyrimidin-4-yl)amino]phenyl}methanesulfonamide
• Synonyms: N-{2-methyl-5-[(6-phenylpyrimidin-4-yl)amino]phenyl}methanesulfonamide

Database IDs

• PubChem SID: 99443646; 160968259
• PubChem CID: 25138203

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.2093725
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.9896493
• LogD (pH = 7.4): 3.0029783
• Log P: 3.003755
• Molar Refractivity: 98.0106 cm^3
• Polarizability: 39.122887 Å^3
• Polar Surface Area: 83.98 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 3.32
• LOG S: -4.67
• Solubility (Water): 7.62e-03 g/l

DETAILS

DrugBank - DB07175

Drug information: experimental