8-(4-methoxyphenyl)-1,9-dimethyl-2,3,6,9-tetrahydro-1H-purine-2,6-dione

• ChemBase ID: 195088
• Molecular Formular: C14H14N4O3
• Molecular Mass: 286.28596
• Monoisotopic Mass: 286.10659033
• SMILES: c12c([nH]c(=O)n(c2=O)C)n(c(n1)c1ccc(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1)c1nc2c(n1C)[nH]c(=O)n(c2=O)C
• InChI: InChI=1S/C14H14N4O3/c1-17-11(8-4-6-9(21-3)7-5-8)15-10-12(17)16-14(20)18(2)13(10)19/h4-7H,1-3H3,(H,16,20)
• InChIKey: PDJYKSNZNLMGIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(4-methoxyphenyl)-1,9-dimethyl-2,3,6,9-tetrahydro-1H-purine-2,6-dione
• IUPAC Traditional name: 8-(4-methoxyphenyl)-1,9-dimethyl-3H-purine-2,6-dione

Database IDs

• PubChem SID: 164250998
• PubChem CID: 743002

CALCULATED PROPERTIES

• Acid pKa: 11.957537
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0680623
• LogD (pH = 7.4): 2.0680585
• Log P: 2.06807
• Molar Refractivity: 86.9704 cm^3
• Polarizability: 28.72063 Å^3
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds