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

• ChemBase ID: 244681
• Molecular Formular: C11H15N5
• Molecular Mass: 217.2703
• Monoisotopic Mass: 217.13274551
• SMILES: N1=C(NC(N=C1N)(C)C)Nc1ccccc1
• Canonical SMILES: NC1=NC(NC(=N1)Nc1ccccc1)(C)C
• InChI: InChI=1S/C11H15N5/c1-11(2)15-9(12)14-10(16-11)13-8-6-4-3-5-7-8/h3-7H,1-2H3,(H4,12,13,14,15,16)
• InChIKey: JPHQETJAWFRRBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,6-dimethyl-2-N-phenyl-1,6-dihydro-1,3,5-triazine-2,4-diamine
• IUPAC Traditional name: 6,6-dimethyl-2-N-phenyl-1H-1,3,5-triazine-2,4-diamine
• Synonyms: 6,6-dimethyl-N~2~-phenyl-1,6-dihydro-1,3,5-triazine-2,4-diamine

Database IDs

• CAS Number: 5405-66-3
• MDL Number: MFCD00724458
• PubChem SID: 164300591
• PubChem CID: 221163

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.5397757
• LogD (pH = 7.4): -0.10556871
• Log P: 1.2037835
• Molar Refractivity: 64.5746 cm^3
• Polarizability: 23.667816 Å^3
• Polar Surface Area: 74.8 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.176

Product Information

• Purity: 95%