ethyl 8-benzyl-5-hydroxy-2-(methylsulfanyl)-7-oxo-7H,8H-pyrido[2,3-d]pyrimidine-6-carboxylate

• ChemBase ID: 53370
• Molecular Formular: C18H17N3O4S
• Molecular Mass: 371.41028
• Monoisotopic Mass: 371.09397704
• SMILES: n1c(nc2c(c1)c(O)c(c(=O)n2Cc1ccccc1)C(=O)OCC)SC
• Canonical SMILES: CCOC(=O)c1c(O)c2cnc(nc2n(c1=O)Cc1ccccc1)SC
• InChI: InChI=1S/C18H17N3O4S/c1-3-25-17(24)13-14(22)12-9-19-18(26-2)20-15(12)21(16(13)23)10-11-7-5-4-6-8-11/h4-9,22H,3,10H2,1-2H3
• InChIKey: OOFVXQPUOCGAJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 8-benzyl-5-hydroxy-2-(methylsulfanyl)-7-oxo-7H,8H-pyrido[2,3-d]pyrimidine-6-carboxylate
• IUPAC Traditional name: ethyl 8-benzyl-5-hydroxy-2-(methylsulfanyl)-7-oxopyrido[2,3-d]pyrimidine-6-carboxylate
• Synonyms: Ethyl 8-benzyl-5-hydroxy-2-(methylthio)-7-oxo-7,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylate

Database IDs

• MDL Number: MFCD17011941
• PubChem SID: 162058133
• PubChem CID: 54731411

CALCULATED PROPERTIES

• Acid pKa: 4.1485744
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.3751721
• LogD (pH = 7.4): 0.042469576
• Log P: 2.7333634
• Molar Refractivity: 100.1747 cm^3
• Polarizability: 37.65631 Å^3
• Polar Surface Area: 92.62 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%