methyl 7-cyclopropyl-1-ethyl-4-oxo-2-sulfanyl-1H,4H-pyrido[2,3-d]pyrimidine-5-carboxylate

• ChemBase ID: 58626
• Molecular Formular: C14H15N3O3S
• Molecular Mass: 305.3522
• Monoisotopic Mass: 305.08341236
• SMILES: c1c(nc2c(c1C(=O)OC)c(=O)nc(n2CC)S)C1CC1
• Canonical SMILES: COC(=O)c1cc(nc2c1c(=O)nc(n2CC)S)C1CC1
• InChI: InChI=1S/C14H15N3O3S/c1-3-17-11-10(12(18)16-14(17)21)8(13(19)20-2)6-9(15-11)7-4-5-7/h6-7H,3-5H2,1-2H3,(H,16,18,21)
• InChIKey: FQTBPVHEWCCLLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 7-cyclopropyl-1-ethyl-4-oxo-2-sulfanyl-1H,4H-pyrido[2,3-d]pyrimidine-5-carboxylate
• IUPAC Traditional name: methyl 7-cyclopropyl-1-ethyl-4-oxo-2-sulfanylpyrido[2,3-d]pyrimidine-5-carboxylate
• Synonyms: Methyl 7-cyclopropyl-1-ethyl-2-mercapto-4-oxo-1,4-dihydropyrido[2,3-d]pyrimidine-5-carboxylate

Database IDs

• MDL Number: MFCD09701475
• PubChem SID: 162063389
• PubChem CID: 46739840

CALCULATED PROPERTIES

• Acid pKa: 5.914527
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.1679761
• LogD (pH = 7.4): 1.3035128
• Log P: 2.2977986
• Molar Refractivity: 81.3808 cm^3
• Polarizability: 30.263803 Å^3
• Polar Surface Area: 71.86 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false