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

• ChemBase ID: 115427
• Molecular Formular: C10H11N3O3
• Molecular Mass: 221.21264
• Monoisotopic Mass: 221.08004123
• SMILES: c12n(c(=O)[nH]c(=O)c1c(c(cn2)C)OC)C
• Canonical SMILES: COc1c(C)cnc2c1c(=O)[nH]c(=O)n2C
• InChI: InChI=1S/C10H11N3O3/c1-5-4-11-8-6(7(5)16-3)9(14)12-10(15)13(8)2/h4H,1-3H3,(H,12,14,15)
• InChIKey: DHIYHHZHDYFZMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11986524
• PubChem SID: 162101398
• PubChem CID: 33677248

CALCULATED PROPERTIES

• Acid pKa: 8.950859
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.3411653
• LogD (pH = 7.4): 0.33160922
• Log P: 0.34354886
• Molar Refractivity: 56.553 cm^3
• Polarizability: 20.80974 Å^3
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.353

Product Information

• Purity: 95+%