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

• ChemBase ID: 115426
• Molecular Formular: C9H9N3O3
• Molecular Mass: 207.18606
• Monoisotopic Mass: 207.06439116
• SMILES: n1(c(=O)n(c2c(c1=O)c(ccn2)O)C)C
• Canonical SMILES: Oc1ccnc2c1c(=O)n(c(=O)n2C)C
• InChI: InChI=1S/C9H9N3O3/c1-11-7-6(5(13)3-4-10-7)8(14)12(2)9(11)15/h3-4H,1-2H3,(H,10,13)
• InChIKey: GDUBTDUSGDABQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11986523
• PubChem SID: 162100781
• PubChem CID: 14304690

CALCULATED PROPERTIES

• Acid pKa: 8.497475
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.55747813
• LogD (pH = 7.4): 0.52530044
• Log P: 0.5579095
• Molar Refractivity: 51.9262 cm^3
• Polarizability: 18.993902 Å^3
• Polar Surface Area: 73.74 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.88

Product Information

• Purity: 95+%