6-acetyl-1,7-dimethyl-1H,2H,3H,4H-pyrido[2,3-d]pyrimidine-2,4-dione

• ChemBase ID: 225312
• Molecular Formular: C11H11N3O3
• Molecular Mass: 233.22334
• Monoisotopic Mass: 233.08004123
• SMILES: c12n(c(=O)[nH]c(=O)c1cc(c(n2)C)C(=O)C)C
• Canonical SMILES: CC(=O)c1cc2c(=O)[nH]c(=O)n(c2nc1C)C
• InChI: InChI=1S/C11H11N3O3/c1-5-7(6(2)15)4-8-9(12-5)14(3)11(17)13-10(8)16/h4H,1-3H3,(H,13,16,17)
• InChIKey: MFJNTYWXWQOOMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-acetyl-1,7-dimethyl-1H,2H,3H,4H-pyrido[2,3-d]pyrimidine-2,4-dione
• IUPAC Traditional name: 6-acetyl-1,7-dimethyl-3H-pyrido[2,3-d]pyrimidine-2,4-dione

Database IDs

• PubChem SID: 164281222
• PubChem CID: 56763526

CALCULATED PROPERTIES

• Acid pKa: 9.116157
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.32329652
• LogD (pH = 7.4): -0.33135813
• Log P: -0.32318357
• Molar Refractivity: 60.0429 cm^3
• Polarizability: 22.024256 Å^3
• Polar Surface Area: 79.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds