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

• ChemBase ID: 115403
• Molecular Formular: C11H13N3O3
• Molecular Mass: 235.23922
• Monoisotopic Mass: 235.09569129
• SMILES: n1(c2c(c(=O)[nH]c1=O)c(ccn2)OCCC)C
• Canonical SMILES: CCCOc1ccnc2c1c(=O)[nH]c(=O)n2C
• InChI: InChI=1S/C11H13N3O3/c1-3-6-17-7-4-5-12-9-8(7)10(15)13-11(16)14(9)2/h4-5H,3,6H2,1-2H3,(H,13,15,16)
• InChIKey: RVDAXJWRJRFMBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11986507
• PubChem SID: 162100780
• PubChem CID: 33677150

CALCULATED PROPERTIES

• Acid pKa: 8.884099
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7085478
• LogD (pH = 7.4): 0.6955925
• Log P: 0.7094578
• Molar Refractivity: 60.7844 cm^3
• Polarizability: 22.703718 Å^3
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.307

Product Information

• Purity: 95+%