1-ethyl-5,7-dimethyl-2-sulfanyl-1H,4H-pyrido[2,3-d]pyrimidin-4-one

• ChemBase ID: 58621
• Molecular Formular: C11H13N3OS
• Molecular Mass: 235.30542
• Monoisotopic Mass: 235.07793305
• SMILES: c1c(nc2c(c1C)c(=O)nc(n2CC)S)C
• Canonical SMILES: CCn1c(S)nc(=O)c2c1nc(C)cc2C
• InChI: InChI=1S/C11H13N3OS/c1-4-14-9-8(10(15)13-11(14)16)6(2)5-7(3)12-9/h5H,4H2,1-3H3,(H,13,15,16)
• InChIKey: AIRQBJQNEUVBLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-5,7-dimethyl-2-sulfanyl-1H,4H-pyrido[2,3-d]pyrimidin-4-one
• IUPAC Traditional name: 1-ethyl-5,7-dimethyl-2-sulfanylpyrido[2,3-d]pyrimidin-4-one
• Synonyms: 1-Ethyl-2-mercapto-5,7-dimethylpyrido[2,3-d]-pyrimidin-4(1H)-one

Database IDs

• MDL Number: MFCD08555733
• PubChem SID: 162063384
• PubChem CID: 19614142

CALCULATED PROPERTIES

• Acid pKa: 6.1120286
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8180454
• LogD (pH = 7.4): 1.0756314
• Log P: 1.7329175
• Molar Refractivity: 66.9975 cm^3
• Polarizability: 24.597698 Å^3
• Polar Surface Area: 45.56 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false