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

• ChemBase ID: 60883
• Molecular Formular: C11H13N5O2
• Molecular Mass: 247.25322
• Monoisotopic Mass: 247.10692468
• SMILES: n1c(ncnc1N)Nc1cc(ccc1OC)OC
• Canonical SMILES: COc1ccc(cc1Nc1ncnc(n1)N)OC
• InChI: InChI=1S/C11H13N5O2/c1-17-7-3-4-9(18-2)8(5-7)15-11-14-6-13-10(12)16-11/h3-6H,1-2H3,(H3,12,13,14,15,16)
• InChIKey: KUOKSIWFIGXZBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-N-(2,5-dimethoxyphenyl)-1,3,5-triazine-2,4-diamine
• IUPAC Traditional name: 2-N-(2,5-dimethoxyphenyl)-1,3,5-triazine-2,4-diamine
• Synonyms: N-(2,5-Dimethoxyphenyl)-1,3,5-triazine-2,4-diamine

Database IDs

• MDL Number: MFCD04111497
• PubChem SID: 162026624
• PubChem CID: 2730267

CALCULATED PROPERTIES

• Acid pKa: 10.903542
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 1.4720246
• LogD (pH = 7.4): 1.508343
• Log P: 1.5089613
• Molar Refractivity: 68.5266 cm^3
• Polarizability: 24.6012 Å^3
• Polar Surface Area: 95.18 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false