8-[(4-chlorophenyl)methyl]-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione

• ChemBase ID: 191317
• Molecular Formular: C14H13ClN4O2
• Molecular Mass: 304.73162
• Monoisotopic Mass: 304.07270336
• SMILES: c12c(c(=O)n(c(=O)n1C)C)[nH]c(n2)Cc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)Cc1[nH]c2c(n1)n(C)c(=O)n(c2=O)C
• InChI: InChI=1S/C14H13ClN4O2/c1-18-12-11(13(20)19(2)14(18)21)16-10(17-12)7-8-3-5-9(15)6-4-8/h3-6H,7H2,1-2H3,(H,16,17)
• InChIKey: FITFXSXBDCWXIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[(4-chlorophenyl)methyl]-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
• IUPAC Traditional name: 8-[(4-chlorophenyl)methyl]-1,3-dimethyl-7H-purine-2,6-dione

Database IDs

• PubChem SID: 164247227
• PubChem CID: 905598

CALCULATED PROPERTIES

• Acid pKa: 7.896208
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7906003
• LogD (pH = 7.4): 1.688535
• Log P: 1.7921276
• Molar Refractivity: 78.9019 cm^3
• Polarizability: 29.283205 Å^3
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds