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

• ChemBase ID: 53373
• Molecular Formular: C16H21N3O4S
• Molecular Mass: 351.42064
• Monoisotopic Mass: 351.12527717
• SMILES: n1c(nc2c(c1)c(O)c(c(=O)n2CCC(C)C)C(=O)OCC)SC
• Canonical SMILES: CCOC(=O)c1c(O)c2cnc(nc2n(c1=O)CCC(C)C)SC
• InChI: InChI=1S/C16H21N3O4S/c1-5-23-15(22)11-12(20)10-8-17-16(24-4)18-13(10)19(14(11)21)7-6-9(2)3/h8-9,20H,5-7H2,1-4H3
• InChIKey: IEISPQPIXMLLKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD17011944
• PubChem SID: 162058136
• PubChem CID: 54731404

CALCULATED PROPERTIES

• Acid pKa: 4.224367
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.3317595
• LogD (pH = 7.4): -0.049009196
• Log P: 2.6198084
• Molar Refractivity: 93.9843 cm^3
• Polarizability: 35.45285 Å^3
• Polar Surface Area: 92.62 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%