6-N-[(2,4-dimethoxyphenyl)methyl]-9H-purine-2,6-diamine

• ChemBase ID: 222234
• Molecular Formular: C14H16N6O2
• Molecular Mass: 300.31584
• Monoisotopic Mass: 300.13347378
• SMILES: n1c2c(c(nc1N)NCc1c(cc(cc1)OC)OC)nc[nH]2
• Canonical SMILES: COc1cc(OC)ccc1CNc1nc(N)nc2c1nc[nH]2
• InChI: InChI=1S/C14H16N6O2/c1-21-9-4-3-8(10(5-9)22-2)6-16-12-11-13(18-7-17-11)20-14(15)19-12/h3-5,7H,6H2,1-2H3,(H4,15,16,17,18,19,20)
• InChIKey: JIEINQPPXGNNJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-N-[(2,4-dimethoxyphenyl)methyl]-9H-purine-2,6-diamine
• IUPAC Traditional name: 6-N-[(2,4-dimethoxyphenyl)methyl]-9H-purine-2,6-diamine

Database IDs

• PubChem SID: 164278144
• PubChem CID: 39377830

CALCULATED PROPERTIES

• Acid pKa: 9.732767
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 1.0293206
• LogD (pH = 7.4): 1.0278615
• Log P: 1.029682
• Molar Refractivity: 84.2781 cm^3
• Polarizability: 30.96067 Å^3
• Polar Surface Area: 110.97 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds