2,6-dichloro-N-{4-[2-(2,4-dichlorophenoxy)phenyl]-6-(2,6-dichloropyridine-4-amido)-1,3,5-triazin-2-yl}pyridine-4-carboxamide

• ChemBase ID: 83037
• Molecular Formular: C27H13Cl6N7O3
• Molecular Mass: 696.15522
• Monoisotopic Mass: 692.92110339
• SMILES: n1c(nc(nc1c1c(cccc1)Oc1ccc(cc1Cl)Cl)NC(=O)c1cc(nc(c1)Cl)Cl)NC(=O)c1cc(nc(c1)Cl)Cl
• Canonical SMILES: Clc1ccc(c(c1)Cl)Oc1ccccc1c1nc(nc(n1)NC(=O)c1cc(Cl)nc(c1)Cl)NC(=O)c1cc(Cl)nc(c1)Cl
• InChI: InChI=1S/C27H13Cl6N7O3/c28-14-5-6-18(16(29)11-14)43-17-4-2-1-3-15(17)23-36-26(38-24(41)12-7-19(30)34-20(31)8-12)40-27(37-23)39-25(42)13-9-21(32)35-22(33)10-13/h1-11H,(H2,36,37,38,39,40,41,42)
• InChIKey: PCNDGFBQMVNEBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dichloro-N-{4-[2-(2,4-dichlorophenoxy)phenyl]-6-(2,6-dichloropyridine-4-amido)-1,3,5-triazin-2-yl}pyridine-4-carboxamide
• IUPAC Traditional name: 2,6-dichloro-N-{4-[2-(2,4-dichlorophenoxy)phenyl]-6-(2,6-dichloropyridine-4-amido)-1,3,5-triazin-2-yl}pyridine-4-carboxamide
• Synonyms: 2,6-dichloro-N-{4-[(2,6-dichloroisonicotinoyl)amino]-6-[2-(2,4-dichlorophenoxy)phenyl]-1,3,5-triazin-2-yl}isonicotinamide

Database IDs

• MDL Number: MFCD00206795
• PubChem SID: 162070156
• PubChem CID: 2779482

CALCULATED PROPERTIES

• Acid pKa: 6.54167
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 9.035342
• LogD (pH = 7.4): 7.903857
• Log P: 9.072395
• Molar Refractivity: 183.8927 cm^3
• Polarizability: 63.466087 Å^3
• Polar Surface Area: 131.88 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false