2-(1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-7-yl)-N-(4,6-dimethylpyrimidin-2-yl)acetamide

• ChemBase ID: 191738
• Molecular Formular: C15H17N7O3
• Molecular Mass: 343.34058
• Monoisotopic Mass: 343.13928744
• SMILES: c12c(c(=O)n(c(=O)n1C)C)n(cn2)CC(=O)Nc1nc(cc(n1)C)C
• Canonical SMILES: Cc1cc(C)nc(n1)NC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C
• InChI: InChI=1S/C15H17N7O3/c1-8-5-9(2)18-14(17-8)19-10(23)6-22-7-16-12-11(22)13(24)21(4)15(25)20(12)3/h5,7H,6H2,1-4H3,(H,17,18,19,23)
• InChIKey: IVDRGTJSKUSWEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-7-yl)-N-(4,6-dimethylpyrimidin-2-yl)acetamide
• IUPAC Traditional name: 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4,6-dimethylpyrimidin-2-yl)acetamide

Database IDs

• PubChem SID: 164247648
• PubChem CID: 787318

CALCULATED PROPERTIES

• Acid pKa: 11.837989
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.61582196
• LogD (pH = 7.4): -0.61536545
• Log P: -0.6153444
• Molar Refractivity: 89.9864 cm^3
• Polarizability: 32.36286 Å^3
• Polar Surface Area: 113.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds