2-N-(2-methoxy-5-methylphenyl)-1,3,5-triazine-2,4-diamine

• ChemBase ID: 60882
• Molecular Formular: C11H13N5O
• Molecular Mass: 231.25382
• Monoisotopic Mass: 231.11201006
• SMILES: n1c(ncnc1N)Nc1c(ccc(c1)C)OC
• Canonical SMILES: COc1ccc(cc1Nc1ncnc(n1)N)C
• InChI: InChI=1S/C11H13N5O/c1-7-3-4-9(17-2)8(5-7)15-11-14-6-13-10(12)16-11/h3-6H,1-2H3,(H3,12,13,14,15,16)
• InChIKey: RQHLXJUDMCWFHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-N-(2-methoxy-5-methylphenyl)-1,3,5-triazine-2,4-diamine
• IUPAC Traditional name: 2-N-(2-methoxy-5-methylphenyl)-1,3,5-triazine-2,4-diamine
• Synonyms: N-(2-Methoxy-5-methylphenyl)-1,3,5-triazine-2,4-diamine

Database IDs

• MDL Number: MFCD08361951
• PubChem SID: 162026623
• PubChem CID: 16490485

CALCULATED PROPERTIES

• Acid pKa: 11.4626045
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.1424272
• LogD (pH = 7.4): 2.1795223
• Log P: 2.180054
• Molar Refractivity: 67.1046 cm^3
• Polarizability: 23.818161 Å^3
• Polar Surface Area: 85.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false