6-chloro-2-N,4-N-diphenyl-1,3,5-triazine-2,4-diamine

• ChemBase ID: 121893
• Molecular Formular: C15H12ClN5
• Molecular Mass: 297.74228
• Monoisotopic Mass: 297.07812309
• SMILES: c1(nc(nc(n1)Cl)Nc1ccccc1)Nc1ccccc1
• Canonical SMILES: Clc1nc(Nc2ccccc2)nc(n1)Nc1ccccc1
• InChI: InChI=1S/C15H12ClN5/c16-13-19-14(17-11-7-3-1-4-8-11)21-15(20-13)18-12-9-5-2-6-10-12/h1-10H,(H2,17,18,19,20,21)
• InChIKey: AHBSUJXKRKWNBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-2-N,4-N-diphenyl-1,3,5-triazine-2,4-diamine
• IUPAC Traditional name: 6-chloro-2-N,4-N-diphenyl-1,3,5-triazine-2,4-diamine
• Synonyms: 6-chloro-N2,N4-diphenyl-1,3,5-triazine-2,4-diamine; 6-chloro-N,N'-diphenyl-1,3,5-triazine-2,4-diamine

Database IDs

• CAS Number: 1973-09-7
• MDL Number: MFCD00412294
• PubChem SID: 162216246
• PubChem CID: 16088

CALCULATED PROPERTIES

• Acid pKa: 12.200122
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 5.001693
• LogD (pH = 7.4): 5.001699
• Log P: 5.001706
• Molar Refractivity: 84.8846 cm^3
• Polarizability: 31.113817 Å^3
• Polar Surface Area: 62.73 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false