5-ethoxy-1-methyl-1H,2H,3H,4H-pyrido[2,3-d]pyrimidine-2,4-dione

• ChemBase ID: 115401
• Molecular Formular: C10H11N3O3
• Molecular Mass: 221.21264
• Monoisotopic Mass: 221.08004123
• SMILES: n1(c2c(c(=O)[nH]c1=O)c(ccn2)OCC)C
• Canonical SMILES: CCOc1ccnc2c1c(=O)[nH]c(=O)n2C
• InChI: InChI=1S/C10H11N3O3/c1-3-16-6-4-5-11-8-7(6)9(14)12-10(15)13(8)2/h4-5H,3H2,1-2H3,(H,12,14,15)
• InChIKey: VHUJKDYAVQZOHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethoxy-1-methyl-1H,2H,3H,4H-pyrido[2,3-d]pyrimidine-2,4-dione
• IUPAC Traditional name: 5-ethoxy-1-methyl-3H-pyrido[2,3-d]pyrimidine-2,4-dione
• Synonyms: 5-ethoxy-1-methylpyrido[2,3-d]pyrimidine-2,4(1H,3H)-dione

Database IDs

• MDL Number: MFCD16652882
• PubChem SID: 162100282
• PubChem CID: 33677144

CALCULATED PROPERTIES

• Acid pKa: 8.884253
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.18602163
• LogD (pH = 7.4): 0.17307489
• Log P: 0.18693544
• Molar Refractivity: 56.2604 cm^3
• Polarizability: 20.88035 Å^3
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.307

Product Information

• Purity: 95+%