[(2-{[(4-chlorophenyl)methyl]sulfanyl}pyrimidin-4-yl)methylidene]amino 2,6-dichloropyridine-4-carboxylate

• ChemBase ID: 86588
• Molecular Formular: C18H11Cl3N4O2S
• Molecular Mass: 453.72954
• Monoisotopic Mass: 451.96682965
• SMILES: n1c(cc(cc1Cl)C(=O)O/N=C/c1ccnc(n1)SCc1ccc(cc1)Cl)Cl
• Canonical SMILES: Clc1ccc(cc1)CSc1nccc(n1)/C=N/OC(=O)c1cc(Cl)nc(c1)Cl
• InChI: InChI=1S/C18H11Cl3N4O2S/c19-13-3-1-11(2-4-13)10-28-18-22-6-5-14(24-18)9-23-27-17(26)12-7-15(20)25-16(21)8-12/h1-9H,10H2
• InChIKey: RAIXIVCKJURNDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2-{[(4-chlorophenyl)methyl]sulfanyl}pyrimidin-4-yl)methylidene]amino 2,6-dichloropyridine-4-carboxylate
• IUPAC Traditional name: [(2-{[(4-chlorophenyl)methyl]sulfanyl}pyrimidin-4-yl)methylidene]amino 2,6-dichloropyridine-4-carboxylate
• Synonyms: 2-[(4-Chlorobenzyl)thio]-4-({[(2,6-dichloroisonicotinoyl)oxy]imino}methyl)pyrimidine

Database IDs

• MDL Number: MFCD00126320
• PubChem SID: 162073704
• PubChem CID: 9583098

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 6.6058297
• LogD (pH = 7.4): 6.605842
• Log P: 6.6058426
• Molar Refractivity: 114.3116 cm^3
• Polarizability: 42.739372 Å^3
• Polar Surface Area: 77.33 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: Irritant