1,3,5-trimethyl-2,4-dioxo-1H,2H,3H,4H-pyrido[2,3-d]pyrimidine-6-carboxylic acid

• ChemBase ID: 241822
• Molecular Formular: C11H11N3O4
• Molecular Mass: 249.22274
• Monoisotopic Mass: 249.07495585
• SMILES: n1(c(=O)n(c2c(c1=O)c(c(C(=O)O)cn2)C)C)C
• Canonical SMILES: OC(=O)c1cnc2c(c1C)c(=O)n(c(=O)n2C)C
• InChI: InChI=1S/C11H11N3O4/c1-5-6(10(16)17)4-12-8-7(5)9(15)14(3)11(18)13(8)2/h4H,1-3H3,(H,16,17)
• InChIKey: CIOYYJJMCOIXAF-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-6-carboxylic acid
• IUPAC Traditional name: 1,3,5-trimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxylic acid
• Synonyms: 1,3,5-trimethyl-2,4-dioxo-1H,2H,3H,4H-pyrido[2,3-d]pyrimidine-6-carboxylic acid

Database IDs

• MDL Number: MFCD11537808
• PubChem SID: 164297732
• PubChem CID: 28743369

CALCULATED PROPERTIES

• Acid pKa: 3.5336044
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.5797439
• LogD (pH = 7.4): -2.9835255
• Log P: 0.3824791
• Molar Refractivity: 62.2427 cm^3
• Polarizability: 22.536755 Å^3
• Polar Surface Area: 90.81 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 279 - 281°C
• Hydrophobicity(logP): 0.89

Product Information

• Purity: 95%