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

• ChemBase ID: 232530
• Molecular Formular: C10H11N5O
• Molecular Mass: 217.22724
• Monoisotopic Mass: 217.09636
• SMILES: n1c(ncnc1N)Nc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)Nc1ncnc(n1)N
• InChI: InChI=1S/C10H11N5O/c1-16-8-4-2-7(3-5-8)14-10-13-6-12-9(11)15-10/h2-6H,1H3,(H3,11,12,13,14,15)
• InChIKey: NLFPJEGIIOQLNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 4460-15-5
• MDL Number: MFCD00973837
• PubChem SID: 164288440
• PubChem CID: 757415

CALCULATED PROPERTIES

• Acid pKa: 13.31035
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.6217605
• LogD (pH = 7.4): 1.6660367
• Log P: 1.6666327
• Molar Refractivity: 62.0634 cm^3
• Polarizability: 22.057047 Å^3
• Polar Surface Area: 85.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.679

Product Information

• Purity: 95%