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

• ChemBase ID: 53368
• Molecular Formular: C14H17N3O4S
• Molecular Mass: 323.36748
• Monoisotopic Mass: 323.09397704
• SMILES: n1c(nc2c(c1)c(O)c(c(=O)n2C(C)C)C(=O)OCC)SC
• Canonical SMILES: CCOC(=O)c1c(O)c2cnc(nc2n(c1=O)C(C)C)SC
• InChI: InChI=1S/C14H17N3O4S/c1-5-21-13(20)9-10(18)8-6-15-14(22-4)16-11(8)17(7(2)3)12(9)19/h6-7,18H,5H2,1-4H3
• InChIKey: BPKZALDCHAXRIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 76360-86-6
• MDL Number: MFCD17011939
• PubChem SID: 162058131
• PubChem CID: 54729310

CALCULATED PROPERTIES

• Acid pKa: 4.0892
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.3685511
• LogD (pH = 7.4): -0.9241931
• Log P: 1.7822733
• Molar Refractivity: 84.7295 cm^3
• Polarizability: 31.792467 Å^3
• Polar Surface Area: 92.62 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%