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

• ChemBase ID: 58629
• Molecular Formular: C12H13N3O3S
• Molecular Mass: 279.31492
• Monoisotopic Mass: 279.06776229
• SMILES: c1c(nc2c(c1C(=O)OC)c(=O)nc(n2CC)S)C
• Canonical SMILES: COC(=O)c1cc(C)nc2c1c(=O)nc(n2CC)S
• InChI: InChI=1S/C12H13N3O3S/c1-4-15-9-8(10(16)14-12(15)19)7(11(17)18-3)5-6(2)13-9/h5H,4H2,1-3H3,(H,14,16,19)
• InChIKey: KVMUIGQADKLLJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD15146548
• PubChem SID: 162063392
• PubChem CID: 46318405

CALCULATED PROPERTIES

• Acid pKa: 5.881333
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.3792282
• LogD (pH = 7.4): 0.51456547
• Log P: 1.5180023
• Molar Refractivity: 73.9816 cm^3
• Polarizability: 27.319386 Å^3
• Polar Surface Area: 71.86 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false