1,3,5-trimethyl-2,4-dioxo-1H,2H,3H,4H-pyrido[2,3-d]pyrimidine-7-carboxylic acid

• ChemBase ID: 120154
• Molecular Formular: C11H11N3O4
• Molecular Mass: 249.22274
• Monoisotopic Mass: 249.07495585
• SMILES: n1(c(=O)n(c2c(c1=O)c(cc(n2)C(=O)O)C)C)C
• Canonical SMILES: OC(=O)c1cc(C)c2c(n1)n(C)c(=O)n(c2=O)C
• InChI: InChI=1S/C11H11N3O4/c1-5-4-6(10(16)17)12-8-7(5)9(15)14(3)11(18)13(8)2/h4H,1-3H3,(H,16,17)
• InChIKey: ZOFPNKZTTZUGGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3,5-trimethyl-2,4-dioxo-1H,2H,3H,4H-pyrido[2,3-d]pyrimidine-7-carboxylic acid
• IUPAC Traditional name: 1,3,5-trimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-7-carboxylic acid
• Synonyms: 1,3,5-trimethyl-2,4-dioxo-1,2,3,4-tetrahydropyrido[2,3-d]pyrimidine-7-carboxylic acid; 1,3,5-trimethyl-2,4-dioxo-1H,2H,3H,4H-pyrido[2,3-d]pyrimidine-7-carboxylic acid

Database IDs

• MDL Number: MFCD18783006
• PubChem SID: 162214507
• PubChem CID: 51426650

CALCULATED PROPERTIES

• Acid pKa: 3.5292046
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.2436748
• LogD (pH = 7.4): -2.6131232
• Log P: 0.76832944
• Molar Refractivity: 61.8707 cm^3
• Polarizability: 22.542038 Å^3
• Polar Surface Area: 90.81 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 277 - 279°C
• Hydrophobicity(logP): 1.39

Product Information

• Purity: 95%
• Classification: Derivatives & analogs of Natural Compounds