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

• ChemBase ID: 115409
• Molecular Formular: C10H10BrN3O3
• Molecular Mass: 300.1087
• Monoisotopic Mass: 298.9905532
• SMILES: c12n(c(=O)[nH]c(=O)c1c(c(cn2)Br)OCC)C
• Canonical SMILES: CCOc1c(Br)cnc2c1c(=O)[nH]c(=O)n2C
• InChI: InChI=1S/C10H10BrN3O3/c1-3-17-7-5(11)4-12-8-6(7)9(15)13-10(16)14(8)2/h4H,3H2,1-2H3,(H,13,15,16)
• InChIKey: LVHMVJMRBMOABA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-5-ethoxy-1-methyl-1H,2H,3H,4H-pyrido[2,3-d]pyrimidine-2,4-dione
• IUPAC Traditional name: 6-bromo-5-ethoxy-1-methyl-3H-pyrido[2,3-d]pyrimidine-2,4-dione
• Synonyms: 6-bromo-5-ethoxy-1-methylpyrido[2,3-d]pyrimidine-2,4(1H,3H)-dione

Database IDs

• MDL Number: MFCD16652886
• PubChem SID: 162101311
• PubChem CID: 33677167

CALCULATED PROPERTIES

• Acid pKa: 8.782012
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.95544547
• LogD (pH = 7.4): 0.93823636
• Log P: 0.95568806
• Molar Refractivity: 63.8832 cm^3
• Polarizability: 23.893978 Å^3
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.488

Product Information

• Purity: 95+%