1-({4-[4-(4,5-dichloro-1H-imidazol-1-yl)phenyl]pyrimidin-2-yl}sulfanyl)-3,3-dimethylbutan-2-one

• ChemBase ID: 82636
• Molecular Formular: C19H18Cl2N4OS
• Molecular Mass: 421.34342
• Monoisotopic Mass: 420.05783758
• SMILES: n1(c2ccc(cc2)c2nc(ncc2)SCC(=O)C(C)(C)C)c(c(Cl)nc1)Cl
• Canonical SMILES: Clc1c(Cl)ncn1c1ccc(cc1)c1ccnc(n1)SCC(=O)C(C)(C)C
• InChI: InChI=1S/C19H18Cl2N4OS/c1-19(2,3)15(26)10-27-18-22-9-8-14(24-18)12-4-6-13(7-5-12)25-11-23-16(20)17(25)21/h4-9,11H,10H2,1-3H3
• InChIKey: CYHFPJGTCWQYDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-({4-[4-(4,5-dichloro-1H-imidazol-1-yl)phenyl]pyrimidin-2-yl}sulfanyl)-3,3-dimethylbutan-2-one
• IUPAC Traditional name: 1-({4-[4-(4,5-dichloroimidazol-1-yl)phenyl]pyrimidin-2-yl}sulfanyl)-3,3-dimethylbutan-2-one
• Synonyms: 1-({4-[4-(4,5-dichloro-1H-imidazol-1-yl)phenyl]pyrimidin-2-yl}thio)-3,3-dimethylbutan-2-one

Database IDs

• MDL Number: MFCD00111488
• PubChem SID: 162069755
• PubChem CID: 2778869

CALCULATED PROPERTIES

• Acid pKa: 17.731634
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.1892996
• LogD (pH = 7.4): 5.190485
• Log P: 5.1905
• Molar Refractivity: 122.2975 cm^3
• Polarizability: 44.64225 Å^3
• Polar Surface Area: 60.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false