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

• ChemBase ID: 53371
• Molecular Formular: C14H17N3O4S
• Molecular Mass: 323.36748
• Monoisotopic Mass: 323.09397704
• SMILES: n1c(nc2c(c1)c(O)c(c(=O)n2CCC)C(=O)OCC)SC
• Canonical SMILES: CCCn1c(=O)c(C(=O)OCC)c(c2c1nc(SC)nc2)O
• InChI: InChI=1S/C14H17N3O4S/c1-4-6-17-11-8(7-15-14(16-11)22-3)10(18)9(12(17)19)13(20)21-5-2/h7,18H,4-6H2,1-3H3
• InChIKey: RKBWKNDYYVDLAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 76360-85-5
• MDL Number: MFCD17011942
• PubChem SID: 162058134
• PubChem CID: 54729612

CALCULATED PROPERTIES

• Acid pKa: 4.0968747
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.4815363
• LogD (pH = 7.4): -0.8163583
• Log P: 1.8882207
• Molar Refractivity: 84.8347 cm^3
• Polarizability: 31.792526 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%