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

• ChemBase ID: 60872
• Molecular Formular: C11H13N5O2
• Molecular Mass: 247.25322
• Monoisotopic Mass: 247.10692468
• SMILES: n1c(ncnc1N)Nc1cc(cc(c1)OC)OC
• Canonical SMILES: COc1cc(cc(c1)OC)Nc1ncnc(n1)N
• InChI: InChI=1S/C11H13N5O2/c1-17-8-3-7(4-9(5-8)18-2)15-11-14-6-13-10(12)16-11/h3-6H,1-2H3,(H3,12,13,14,15,16)
• InChIKey: RNNWPZQYCVISAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04111500
• PubChem SID: 162026613
• PubChem CID: 2730289

CALCULATED PROPERTIES

• Acid pKa: 11.969564
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 1.4663126
• LogD (pH = 7.4): 1.5083855
• Log P: 1.5089613
• Molar Refractivity: 68.5266 cm^3
• Polarizability: 24.601059 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