1,3-dimethyl-5-sulfanyl-1H,2H,3H,4H-pyrido[2,3-d]pyrimidine-2,4-dione

• ChemBase ID: 118587
• Molecular Formular: C9H9N3O2S
• Molecular Mass: 223.25166
• Monoisotopic Mass: 223.04154754
• SMILES: n1(c(=O)n(c2c(c1=O)c(S)ccn2)C)C
• Canonical SMILES: Sc1ccnc2c1c(=O)n(c(=O)n2C)C
• InChI: InChI=1S/C9H9N3O2S/c1-11-7-6(5(15)3-4-10-7)8(13)12(2)9(11)14/h3-4H,1-2H3,(H,10,15)
• InChIKey: FNFQFYKJAHIZBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethyl-5-sulfanyl-1H,2H,3H,4H-pyrido[2,3-d]pyrimidine-2,4-dione
• IUPAC Traditional name: 1,3-dimethyl-5-sulfanylpyrido[2,3-d]pyrimidine-2,4-dione
• Synonyms: 5-mercapto-1,3-dimethylpyrido[2,3-d]pyrimidine-2,4(1H,3H)-dione

Database IDs

• MDL Number: MFCD08327144
• PubChem SID: 162102778
• PubChem CID: 29151318

CALCULATED PROPERTIES

• Acid pKa: 5.392441
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.033093613
• LogD (pH = 7.4): -1.0246687
• Log P: 0.304682
• Molar Refractivity: 57.9551 cm^3
• Polarizability: 21.376879 Å^3
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.083

Product Information

• Purity: 95+%