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

• ChemBase ID: 115400
• Molecular Formular: C9H9N3O3
• Molecular Mass: 207.18606
• Monoisotopic Mass: 207.06439116
• SMILES: n1(c2c(c(=O)[nH]c1=O)c(ccn2)OC)C
• Canonical SMILES: COc1ccnc2c1c(=O)[nH]c(=O)n2C
• InChI: InChI=1S/C9H9N3O3/c1-12-7-6(8(13)11-9(12)14)5(15-2)3-4-10-7/h3-4H,1-2H3,(H,11,13,14)
• InChIKey: FVNGDJPRJJPTSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16631649
• PubChem SID: 162101351
• PubChem CID: 33677140

CALCULATED PROPERTIES

• Acid pKa: 8.886353
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.1708262
• LogD (pH = 7.4): -0.18366791
• Log P: -0.16987252
• Molar Refractivity: 51.5118 cm^3
• Polarizability: 19.060593 Å^3
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.648

Product Information

• Purity: 95+%