5-hydroxy-1,3-dimethyl-6-(2-methylpropyl)-1H,2H,3H,4H-pyrido[2,3-d]pyrimidine-2,4-dione

• ChemBase ID: 115425
• Molecular Formular: C13H17N3O3
• Molecular Mass: 263.29238
• Monoisotopic Mass: 263.12699142
• SMILES: n1(c(=O)n(c2c(c1=O)c(c(cn2)CC(C)C)O)C)C
• Canonical SMILES: CC(Cc1cnc2c(c1O)c(=O)n(c(=O)n2C)C)C
• InChI: InChI=1S/C13H17N3O3/c1-7(2)5-8-6-14-11-9(10(8)17)12(18)16(4)13(19)15(11)3/h6-7H,5H2,1-4H3,(H,14,17)
• InChIKey: NWVIVVYVVXWSKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11986522
• PubChem SID: 162101312
• PubChem CID: 33677240

CALCULATED PROPERTIES

• Acid pKa: 8.814022
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2472713
• LogD (pH = 7.4): 2.231416
• Log P: 2.2474873
• Molar Refractivity: 70.718 cm^3
• Polarizability: 26.216555 Å^3
• Polar Surface Area: 73.74 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.69

Product Information

• Purity: 95+%