7-amino-1-benzyl-3-ethyl-1H,2H,3H,4H,5H,8H-pyrido[2,3-d]pyrimidine-2,4,5-trione

• ChemBase ID: 231347
• Molecular Formular: C16H16N4O3
• Molecular Mass: 312.32324
• Monoisotopic Mass: 312.12224039
• SMILES: n1(c2c(c(=O)n(c1=O)CC)c(=O)cc([nH]2)N)Cc1ccccc1
• Canonical SMILES: CCn1c(=O)c2c(=O)cc([nH]c2n(c1=O)Cc1ccccc1)N
• InChI: InChI=1S/C16H16N4O3/c1-2-19-15(22)13-11(21)8-12(17)18-14(13)20(16(19)23)9-10-6-4-3-5-7-10/h3-8H,2,9H2,1H3,(H3,17,18,21)
• InChIKey: CZPYMWWBKWCSGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-amino-1-benzyl-3-ethyl-1H,2H,3H,4H,5H,8H-pyrido[2,3-d]pyrimidine-2,4,5-trione
• IUPAC Traditional name: 7-amino-1-benzyl-3-ethyl-8H-pyrido[2,3-d]pyrimidine-2,4,5-trione
• Synonyms: 7-Amino-1-benzyl-3-ethyl-1H,8H-pyrido[2,3-d]pyrimidine-2,4,5-trione

Database IDs

• MDL Number: MFCD03980980
• PubChem SID: 164287257
• PubChem CID: 2363691

CALCULATED PROPERTIES

• Acid pKa: 7.746164
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.0481519
• LogD (pH = 7.4): 0.9026206
• Log P: 1.0844843
• Molar Refractivity: 103.76 cm^3
• Polarizability: 31.601353 Å^3
• Polar Surface Area: 95.74 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.481

Product Information

• Purity: 95%