6-acetyl-1,3,7-trimethyl-1H,2H,3H,4H,7H-pyrrolo[2,3-d]pyrimidine-2,4-dione

• ChemBase ID: 263845
• Molecular Formular: C11H13N3O3
• Molecular Mass: 235.23922
• Monoisotopic Mass: 235.09569129
• SMILES: c12c(c(=O)n(c(=O)n1C)C)cc(n2C)C(=O)C
• Canonical SMILES: O=c1c2cc(n(c2n(c(=O)n1C)C)C)C(=O)C
• InChI: InChI=1S/C11H13N3O3/c1-6(15)8-5-7-9(12(8)2)13(3)11(17)14(4)10(7)16/h5H,1-4H3
• InChIKey: QYBGWXHSXAYPCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-acetyl-1,3,7-trimethyl-1H,2H,3H,4H,7H-pyrrolo[2,3-d]pyrimidine-2,4-dione
• IUPAC Traditional name: 6-acetyl-1,3,7-trimethylpyrrolo[2,3-d]pyrimidine-2,4-dione
• Synonyms: 6-acetyl-1,3,7-trimethyl-1H,2H,3H,4H,7H-pyrrolo[2,3-d]pyrimidine-2,4-dione

Database IDs

• MDL Number: MFCD13196181
• PubChem SID: 164319755
• PubChem CID: 14268710

CALCULATED PROPERTIES

• Acid pKa: 16.338802
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.29481044
• LogD (pH = 7.4): -0.29481047
• Log P: -0.29481044
• Molar Refractivity: 60.9778 cm^3
• Polarizability: 22.466923 Å^3
• Polar Surface Area: 62.62 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.381

Product Information

• Purity: 95%