2,4-dioxo-5-(propan-2-yl)-1H,2H,3H,4H-pyrido[2,3-d]pyrimidine-7-carboxylic acid

• ChemBase ID: 120263
• Molecular Formular: C11H11N3O4
• Molecular Mass: 249.22274
• Monoisotopic Mass: 249.07495585
• SMILES: c12c([nH]c(=O)[nH]c1=O)nc(cc2C(C)C)C(=O)O
• Canonical SMILES: O=c1[nH]c2nc(cc(c2c(=O)[nH]1)C(C)C)C(=O)O
• InChI: InChI=1S/C11H11N3O4/c1-4(2)5-3-6(10(16)17)12-8-7(5)9(15)14-11(18)13-8/h3-4H,1-2H3,(H,16,17)(H2,12,13,14,15,18)
• InChIKey: UWJWLUGHNCATSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dioxo-5-(propan-2-yl)-1H,2H,3H,4H-pyrido[2,3-d]pyrimidine-7-carboxylic acid
• IUPAC Traditional name: 5-isopropyl-2,4-dioxo-1H,3H-pyrido[2,3-d]pyrimidine-7-carboxylic acid
• Synonyms: 5-isopropyl-2,4-dioxo-1,2,3,4-tetrahydropyrido[2,3-d]pyrimidine-7-carboxylic acid

Database IDs

• PubChem SID: 162214616
• PubChem CID: 71308000

CALCULATED PROPERTIES

• Acid pKa: 0.6396512
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.047248196
• LogD (pH = 7.4): -1.3225292
• Log P: 2.062175
• Molar Refractivity: 63.0077 cm^3
• Polarizability: 22.54145 Å^3
• Polar Surface Area: 108.39 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds