1-ethyl-7-methyl-4-oxo-2-sulfanyl-1H,4H-pyrido[2,3-d]pyrimidine-5-carboxylic acid

• ChemBase ID: 283785
• Molecular Formular: C11H11N3O3S
• Molecular Mass: 265.28834
• Monoisotopic Mass: 265.05211223
• SMILES: n1c(n(c2c(c1=O)c(C(=O)O)cc(n2)C)CC)S
• Canonical SMILES: CCn1c(S)nc(=O)c2c1nc(C)cc2C(=O)O
• InChI: InChI=1S/C11H11N3O3S/c1-3-14-8-7(9(15)13-11(14)18)6(10(16)17)4-5(2)12-8/h4H,3H2,1-2H3,(H,16,17)(H,13,15,18)
• InChIKey: WEJLGCQLJPCLLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-7-methyl-4-oxo-2-sulfanyl-1H,4H-pyrido[2,3-d]pyrimidine-5-carboxylic acid
• IUPAC Traditional name: 1-ethyl-7-methyl-4-oxo-2-sulfanylpyrido[2,3-d]pyrimidine-5-carboxylic acid
• Synonyms: 1-ethyl-7-methyl-4-oxo-2-sulfanyl-1H,4H-pyrido[2,3-d]pyrimidine-5-carboxylic acid

Database IDs

• MDL Number: MFCD08559036
• PubChem SID: 180669316
• PubChem CID: 19576745

CALCULATED PROPERTIES

• Acid pKa: 5.1005297
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.5596098
• LogD (pH = 7.4): -1.9269918
• Log P: 1.1721083
• Molar Refractivity: 69.2125 cm^3
• Polarizability: 25.251814 Å^3
• Polar Surface Area: 82.86 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.496

Product Information

• Purity: 95%