4-[4-(4,5-dichloro-1H-imidazol-1-yl)phenyl]-2-{[(2,6-dichlorophenyl)methyl]sulfanyl}pyrimidine

• ChemBase ID: 82633
• Molecular Formular: C20H12Cl4N4S
• Molecular Mass: 482.21308
• Monoisotopic Mass: 479.95367812
• SMILES: n1(c2ccc(cc2)c2nc(ncc2)SCc2c(cccc2Cl)Cl)c(c(Cl)nc1)Cl
• Canonical SMILES: Clc1c(Cl)ncn1c1ccc(cc1)c1ccnc(n1)SCc1c(Cl)cccc1Cl
• InChI: InChI=1S/C20H12Cl4N4S/c21-15-2-1-3-16(22)14(15)10-29-20-25-9-8-17(27-20)12-4-6-13(7-5-12)28-11-26-18(23)19(28)24/h1-9,11H,10H2
• InChIKey: SZVKJXSKRKNXRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(4,5-dichloro-1H-imidazol-1-yl)phenyl]-2-{[(2,6-dichlorophenyl)methyl]sulfanyl}pyrimidine
• IUPAC Traditional name: 4-[4-(4,5-dichloroimidazol-1-yl)phenyl]-2-{[(2,6-dichlorophenyl)methyl]sulfanyl}pyrimidine
• Synonyms: 2-[(2,6-dichlorobenzyl)thio]-4-[4-(4,5-dichloro-1H-imidazol-1-yl)phenyl]pyrimidine

Database IDs

• MDL Number: MFCD00111731
• PubChem SID: 162069752
• PubChem CID: 2778866

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 6.2721663
• LogD (pH = 7.4): 6.2733846
• Log P: 6.2734
• Molar Refractivity: 133.0832 cm^3
• Polarizability: 48.702854 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false