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

• ChemBase ID: 115402
• Molecular Formular: C12H15N3O3
• Molecular Mass: 249.2658
• Monoisotopic Mass: 249.11134136
• SMILES: c12n(c(=O)[nH]c(=O)c1c(c(cn2)CC)OCC)C
• Canonical SMILES: CCOc1c(CC)cnc2c1c(=O)[nH]c(=O)n2C
• InChI: InChI=1S/C12H15N3O3/c1-4-7-6-13-10-8(9(7)18-5-2)11(16)14-12(17)15(10)3/h6H,4-5H2,1-3H3,(H,14,16,17)
• InChIKey: WYLCVXHWMBVNCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11986506
• PubChem SID: 162101397
• PubChem CID: 33677147

CALCULATED PROPERTIES

• Acid pKa: 8.941216
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1428578
• LogD (pH = 7.4): 1.1327268
• Log P: 1.1449255
• Molar Refractivity: 65.9026 cm^3
• Polarizability: 24.45741 Å^3
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.463

Product Information

• Purity: 95+%