3-methyl-1-(2-methylpropyl)-2,4-dioxo-1H,2H,3H,4H-pyrido[2,3-d]pyrimidine-6-carboxylic acid

• ChemBase ID: 258753
• Molecular Formular: C13H15N3O4
• Molecular Mass: 277.2759
• Monoisotopic Mass: 277.10625598
• SMILES: n1(c(=O)n(c(=O)c2c1ncc(c2)C(=O)O)C)CC(C)C
• Canonical SMILES: CC(Cn1c2ncc(cc2c(=O)n(c1=O)C)C(=O)O)C
• InChI: InChI=1S/C13H15N3O4/c1-7(2)6-16-10-9(11(17)15(3)13(16)20)4-8(5-14-10)12(18)19/h4-5,7H,6H2,1-3H3,(H,18,19)
• InChIKey: AJWUFUKUIKPCSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-1-(2-methylpropyl)-2,4-dioxo-1H,2H,3H,4H-pyrido[2,3-d]pyrimidine-6-carboxylic acid
• IUPAC Traditional name: 3-methyl-1-(2-methylpropyl)-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxylic acid
• Synonyms: 3-methyl-1-(2-methylpropyl)-2,4-dioxo-1H,2H,3H,4H-pyrido[2,3-d]pyrimidine-6-carboxylic acid

Database IDs

• MDL Number: MFCD09051867
• PubChem SID: 164314663
• PubChem CID: 16779373

CALCULATED PROPERTIES

• Acid pKa: 3.7143183
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.6716942
• LogD (pH = 7.4): -2.1863213
• Log P: 1.1133609
• Molar Refractivity: 70.9457 cm^3
• Polarizability: 26.243488 Å^3
• Polar Surface Area: 90.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 219 - 221°C
• Hydrophobicity(logP): 1.932

Product Information

• Purity: 95%