5-(4-methoxyphenyl)-1H,2H,3H,4H-pyrido[2,3-d]pyrimidine-2,4-dione

• ChemBase ID: 219070
• Molecular Formular: C14H11N3O3
• Molecular Mass: 269.25544
• Monoisotopic Mass: 269.08004123
• SMILES: c1(=O)c2c([nH]c(=O)[nH]1)nccc2c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1ccnc2c1c(=O)[nH]c(=O)[nH]2
• InChI: InChI=1S/C14H11N3O3/c1-20-9-4-2-8(3-5-9)10-6-7-15-12-11(10)13(18)17-14(19)16-12/h2-7H,1H3,(H2,15,16,17,18,19)
• InChIKey: RDXAIDFQEYRCFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164274980
• PubChem CID: 16408993

CALCULATED PROPERTIES

• Acid pKa: 9.14755
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.2613904
• LogD (pH = 7.4): 2.2556565
• Log P: 2.2632868
• Molar Refractivity: 73.5321 cm^3
• Polarizability: 28.043932 Å^3
• Polar Surface Area: 80.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds