5-hydroxy-1,3,6-trimethyl-1H,2H,3H,4H-pyrido[2,3-d]pyrimidine-2,4-dione

• ChemBase ID: 115412
• Molecular Formular: C10H11N3O3
• Molecular Mass: 221.21264
• Monoisotopic Mass: 221.08004123
• SMILES: n1(c(=O)n(c2c(c1=O)c(c(cn2)C)O)C)C
• Canonical SMILES: Cc1cnc2c(c1O)c(=O)n(c(=O)n2C)C
• InChI: InChI=1S/C10H11N3O3/c1-5-4-11-8-6(7(5)14)9(15)13(3)10(16)12(8)2/h4H,1-3H3,(H,11,14)
• InChIKey: HFBABMZLSLCSPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-hydroxy-1,3,6-trimethyl-1H,2H,3H,4H-pyrido[2,3-d]pyrimidine-2,4-dione
• IUPAC Traditional name: 5-hydroxy-1,3,6-trimethylpyrido[2,3-d]pyrimidine-2,4-dione
• Synonyms: 5-hydroxy-1,3,6-trimethylpyrido[2,3-d]pyrimidine-2,4(1H,3H)-dione

Database IDs

• MDL Number: MFCD11986512
• PubChem SID: 162100802
• PubChem CID: 33677178

CALCULATED PROPERTIES

• Acid pKa: 8.89642
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0711493
• LogD (pH = 7.4): 1.057989
• Log P: 1.0713309
• Molar Refractivity: 56.9674 cm^3
• Polarizability: 20.742468 Å^3
• Polar Surface Area: 73.74 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.585

Product Information

• Purity: 95+%