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

• ChemBase ID: 115404
• Molecular Formular: C11H13N3O3
• Molecular Mass: 235.23922
• Monoisotopic Mass: 235.09569129
• SMILES: c12n(c(=O)[nH]c(=O)c1c(c(cn2)CC)OC)C
• Canonical SMILES: COc1c(CC)cnc2c1c(=O)[nH]c(=O)n2C
• InChI: InChI=1S/C11H13N3O3/c1-4-6-5-12-9-7(8(6)17-3)10(15)13-11(16)14(9)2/h5H,4H2,1-3H3,(H,13,15,16)
• InChIKey: ZDXAUSAMZUWUHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11986508
• PubChem SID: 162100072
• PubChem CID: 33677153

CALCULATED PROPERTIES

• Acid pKa: 8.943234
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.78594685
• LogD (pH = 7.4): 0.77597296
• Log P: 0.7881175
• Molar Refractivity: 61.154 cm^3
• Polarizability: 22.631817 Å^3
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.122

Product Information

• Purity: 95%