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

• ChemBase ID: 120145
• Molecular Formular: C11H11N3O4
• Molecular Mass: 249.22274
• Monoisotopic Mass: 249.07495585
• SMILES: n1(c(=O)n(c2c(c1=O)c(C(=O)O)cc(n2)C)C)C
• Canonical SMILES: Cc1cc(C(=O)O)c2c(n1)n(C)c(=O)n(c2=O)C
• InChI: InChI=1S/C11H11N3O4/c1-5-4-6(10(16)17)7-8(12-5)13(2)11(18)14(3)9(7)15/h4H,1-3H3,(H,16,17)
• InChIKey: ZFHOFJHYBJDXJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162214498
• PubChem CID: 16020051

CALCULATED PROPERTIES

• Acid pKa: 4.145198
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.370316
• LogD (pH = 7.4): -3.0695984
• Log P: 4.27892E-4
• Molar Refractivity: 61.793 cm^3
• Polarizability: 22.539473 Å^3
• Polar Surface Area: 90.81 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds