methyl 4-oxo-7-(propan-2-yl)-2-sulfanyl-3H,4H-pyrido[2,3-d]pyrimidine-5-carboxylate

• ChemBase ID: 245177
• Molecular Formular: C12H13N3O3S
• Molecular Mass: 279.31492
• Monoisotopic Mass: 279.06776229
• SMILES: n1c2c(c(=O)[nH]c1S)c(cc(n2)C(C)C)C(=O)OC
• Canonical SMILES: COC(=O)c1cc(nc2c1c(=O)[nH]c(n2)S)C(C)C
• InChI: InChI=1S/C12H13N3O3S/c1-5(2)7-4-6(11(17)18-3)8-9(13-7)14-12(19)15-10(8)16/h4-5H,1-3H3,(H2,13,14,15,16,19)
• InChIKey: RLLRZOIBJIJTOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-oxo-7-(propan-2-yl)-2-sulfanyl-3H,4H-pyrido[2,3-d]pyrimidine-5-carboxylate
• IUPAC Traditional name: methyl 7-isopropyl-4-oxo-2-sulfanyl-3H-pyrido[2,3-d]pyrimidine-5-carboxylate
• Synonyms: methyl 7-isopropyl-2-mercapto-4-oxo-3,4-dihydropyrido[2,3-d]pyrimidine-5-carboxylate

Database IDs

• MDL Number: MFCD06660781
• PubChem SID: 164301087
• PubChem CID: 6235456

CALCULATED PROPERTIES

• Acid pKa: 6.224117
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.4462924
• LogD (pH = 7.4): 1.630069
• Log P: 2.5155063
• Molar Refractivity: 74.633 cm^3
• Polarizability: 27.126783 Å^3
• Polar Surface Area: 80.65 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%