(3-{[6-(2-methoxyphenyl)pyrimidin-4-yl]amino}phenyl)methanesulfonamide

• ChemBase ID: 313245
• Molecular Formular: C18H18N4O3S
• Molecular Mass: 370.42552
• Monoisotopic Mass: 370.10996146
• SMILES: c1c(cc(cc1)Nc1cc(ncn1)c1ccccc1OC)CS(=O)(=O)N
• Canonical SMILES: COc1ccccc1c1ncnc(c1)Nc1cccc(c1)CS(=O)(=O)N
• InChI: InChI=1S/C18H18N4O3S/c1-25-17-8-3-2-7-15(17)16-10-18(21-12-20-16)22-14-6-4-5-13(9-14)11-26(19,23)24/h2-10,12H,11H2,1H3,(H2,19,23,24)(H,20,21,22)
• InChIKey: GGQCIOOSELPMBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-{[6-(2-methoxyphenyl)pyrimidin-4-yl]amino}phenyl)methanesulfonamide
• IUPAC Traditional name: (3-{[6-(2-methoxyphenyl)pyrimidin-4-yl]amino}phenyl)methanesulfonamide
• Synonyms: LDC067; LDC000067

Database IDs

• CAS Number: 1073485-20-7

CALCULATED PROPERTIES

• Acid pKa: 11.082547
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.324977
• LogD (pH = 7.4): 2.327576
• Log P: 2.3276901
• Molar Refractivity: 99.4947 cm^3
• Polarizability: 39.88043 Å^3
• Polar Surface Area: 107.2 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Target: CDK

Product Information

• Salt Data: Free Base