2-({4-[4-(4,5-dichloro-1H-imidazol-1-yl)phenyl]pyrimidin-2-yl}sulfanyl)-N-(2,4-dichlorophenyl)acetamide

• ChemBase ID: 82634
• Molecular Formular: C21H13Cl4N5OS
• Molecular Mass: 525.23782
• Monoisotopic Mass: 522.95949178
• SMILES: n1(c2ccc(cc2)c2nc(ncc2)SCC(=O)Nc2c(cc(cc2)Cl)Cl)c(c(Cl)nc1)Cl
• Canonical SMILES: O=C(Nc1ccc(cc1Cl)Cl)CSc1nccc(n1)c1ccc(cc1)n1cnc(c1Cl)Cl
• InChI: InChI=1S/C21H13Cl4N5OS/c22-13-3-6-17(15(23)9-13)28-18(31)10-32-21-26-8-7-16(29-21)12-1-4-14(5-2-12)30-11-27-19(24)20(30)25/h1-9,11H,10H2,(H,28,31)
• InChIKey: QNWIYPROZSSHRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({4-[4-(4,5-dichloro-1H-imidazol-1-yl)phenyl]pyrimidin-2-yl}sulfanyl)-N-(2,4-dichlorophenyl)acetamide
• IUPAC Traditional name: 2-({4-[4-(4,5-dichloroimidazol-1-yl)phenyl]pyrimidin-2-yl}sulfanyl)-N-(2,4-dichlorophenyl)acetamide
• Synonyms: N1-(2,4-dichlorophenyl)-2-({4-[4-(4,5-dichloro-1H-imidazol-1-yl)phenyl]pyrimidin-2-yl}thio)acetamide

Database IDs

• MDL Number: MFCD00111214
• PubChem SID: 162069753
• PubChem CID: 2778867

CALCULATED PROPERTIES

• Acid pKa: 12.341038
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.3624153
• LogD (pH = 7.4): 5.36358
• Log P: 5.3636
• Molar Refractivity: 142.9309 cm^3
• Polarizability: 51.7827 Å^3
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false