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

• ChemBase ID: 115423
• Molecular Formular: C8H7N3O3
• Molecular Mass: 193.15948
• Monoisotopic Mass: 193.0487411
• SMILES: n1(c2c(c(=O)[nH]c1=O)c(ccn2)O)C
• Canonical SMILES: Oc1ccnc2c1c(=O)[nH]c(=O)n2C
• InChI: InChI=1S/C8H7N3O3/c1-11-6-5(4(12)2-3-9-6)7(13)10-8(11)14/h2-3H,1H3,(H,9,12)(H,10,13,14)
• InChIKey: BECQUZPRRHLKAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11986521
• PubChem SID: 162100075
• PubChem CID: 33677237

CALCULATED PROPERTIES

• Acid pKa: 8.364687
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.33364737
• LogD (pH = 7.4): 0.29004228
• Log P: 0.33423343
• Molar Refractivity: 47.0295 cm^3
• Polarizability: 17.179335 Å^3
• Polar Surface Area: 82.53 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.912

Product Information

• Purity: 95+%