1,3-dimethyl-8-(phenylamino)-2,3,6,7-tetrahydro-1H-purine-2,6-dione

• ChemBase ID: 191830
• Molecular Formular: C13H13N5O2
• Molecular Mass: 271.27462
• Monoisotopic Mass: 271.10692468
• SMILES: c12c(c(=O)n(c(=O)n1C)C)[nH]c(n2)Nc1ccccc1
• Canonical SMILES: Cn1c2nc([nH]c2c(=O)n(c1=O)C)Nc1ccccc1
• InChI: InChI=1S/C13H13N5O2/c1-17-10-9(11(19)18(2)13(17)20)15-12(16-10)14-8-6-4-3-5-7-8/h3-7H,1-2H3,(H2,14,15,16)
• InChIKey: RXCJTNUAETXUOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethyl-8-(phenylamino)-2,3,6,7-tetrahydro-1H-purine-2,6-dione
• IUPAC Traditional name: 1,3-dimethyl-8-(phenylamino)-7H-purine-2,6-dione

Database IDs

• PubChem SID: 164247740
• PubChem CID: 378526

CALCULATED PROPERTIES

• Acid pKa: 7.554727
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.3514944
• LogD (pH = 7.4): 1.160077
• Log P: 1.3548541
• Molar Refractivity: 72.894 cm^3
• Polarizability: 26.765802 Å^3
• Polar Surface Area: 81.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds