ethyl 5-hydroxy-2-(methylsulfanyl)-7-oxo-8-(prop-2-en-1-yl)-7H,8H-pyrido[2,3-d]pyrimidine-6-carboxylate

• ChemBase ID: 53372
• Molecular Formular: C14H15N3O4S
• Molecular Mass: 321.3516
• Monoisotopic Mass: 321.07832698
• SMILES: n1c(nc2c(c1)c(O)c(c(=O)n2CC=C)C(=O)OCC)SC
• Canonical SMILES: C=CCn1c(=O)c(C(=O)OCC)c(c2c1nc(SC)nc2)O
• InChI: InChI=1S/C14H15N3O4S/c1-4-6-17-11-8(7-15-14(16-11)22-3)10(18)9(12(17)19)13(20)21-5-2/h4,7,18H,1,5-6H2,2-3H3
• InChIKey: MUEXBLMEJCDDCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-hydroxy-2-(methylsulfanyl)-7-oxo-8-(prop-2-en-1-yl)-7H,8H-pyrido[2,3-d]pyrimidine-6-carboxylate
• IUPAC Traditional name: ethyl 5-hydroxy-2-(methylsulfanyl)-7-oxo-8-(prop-2-en-1-yl)pyrido[2,3-d]pyrimidine-6-carboxylate
• Synonyms: Ethyl 8-allyl-5-hydroxy-2-(methylthio)-7-oxo-7,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylate

Database IDs

• CAS Number: 76360-94-6
• MDL Number: MFCD17011943
• PubChem SID: 162058135
• PubChem CID: 54729613

CALCULATED PROPERTIES

• Acid pKa: 4.0556087
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.29517284
• LogD (pH = 7.4): -0.97440654
• Log P: 1.7401401
• Molar Refractivity: 84.7248 cm^3
• Polarizability: 31.543867 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%