4,6-dichloro-N-(3-chloro-4-methylphenyl)-1,3,5-triazin-2-amine

• ChemBase ID: 78703
• Molecular Formular: C10H7Cl3N4
• Molecular Mass: 289.54838
• Monoisotopic Mass: 287.97362928
• SMILES: n1c(nc(nc1Cl)Cl)Nc1cc(c(cc1)C)Cl
• Canonical SMILES: Clc1nc(Nc2ccc(c(c2)Cl)C)nc(n1)Cl
• InChI: InChI=1S/C10H7Cl3N4/c1-5-2-3-6(4-7(5)11)14-10-16-8(12)15-9(13)17-10/h2-4H,1H3,(H,14,15,16,17)
• InChIKey: BGOCRYCLOXYZMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-dichloro-N-(3-chloro-4-methylphenyl)-1,3,5-triazin-2-amine
• IUPAC Traditional name: 4,6-dichloro-N-(3-chloro-4-methylphenyl)-1,3,5-triazin-2-amine
• Synonyms: N2-(3-chloro-4-methylphenyl)-4,6-dichloro-1,3,5-triazin-2-amine

Database IDs

• MDL Number: MFCD00115404
• PubChem SID: 162043466
• PubChem CID: 2774154

CALCULATED PROPERTIES

• Acid pKa: 12.037761
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.9090104
• LogD (pH = 7.4): 4.909001
• Log P: 4.9090104
• Molar Refractivity: 71.797 cm^3
• Polarizability: 26.154531 Å^3
• Polar Surface Area: 50.7 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true