6-methyl-2-N-phenyl-1,3,5-triazine-2,4-diamine

• ChemBase ID: 252239
• Molecular Formular: C10H11N5
• Molecular Mass: 201.22784
• Monoisotopic Mass: 201.10144538
• SMILES: c1(nc(nc(n1)C)N)Nc1ccccc1
• Canonical SMILES: Cc1nc(Nc2ccccc2)nc(n1)N
• InChI: InChI=1S/C10H11N5/c1-7-12-9(11)15-10(13-7)14-8-5-3-2-4-6-8/h2-6H,1H3,(H3,11,12,13,14,15)
• InChIKey: AMHZCJNIRZHOAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-2-N-phenyl-1,3,5-triazine-2,4-diamine
• IUPAC Traditional name: 6-methyl-2-N-phenyl-1,3,5-triazine-2,4-diamine
• Synonyms: 6-methyl-N-phenyl-1,3,5-triazine-2,4-diamine

Database IDs

• CAS Number: 7426-35-9
• MDL Number: MFCD01679193
• PubChem SID: 164308149
• PubChem CID: 23908

CALCULATED PROPERTIES

• Acid pKa: 13.037216
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.4330548
• LogD (pH = 7.4): 2.062614
• Log P: 2.0815983
• Molar Refractivity: 60.2246 cm^3
• Polarizability: 21.283478 Å^3
• Polar Surface Area: 76.72 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.77

Product Information

• Purity: 95%