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

• ChemBase ID: 60879
• Molecular Formular: C10H11N5O
• Molecular Mass: 217.22724
• Monoisotopic Mass: 217.09636
• SMILES: n1c(ncnc1N)Nc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)Nc1ncnc(n1)N
• InChI: InChI=1S/C10H11N5O/c1-16-8-4-2-3-7(5-8)14-10-13-6-12-9(11)15-10/h2-6H,1H3,(H3,11,12,13,14,15)
• InChIKey: HPACLZVFOIZIGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00973838
• PubChem SID: 162026620
• PubChem CID: 13794739

CALCULATED PROPERTIES

• Acid pKa: 12.400553
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.6231946
• LogD (pH = 7.4): 1.6660529
• Log P: 1.6666327
• Molar Refractivity: 62.0634 cm^3
• Polarizability: 22.058079 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