5-acetyl-6-amino-1-benzyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 251090
• Molecular Formular: C13H13N3O3
• Molecular Mass: 259.26062
• Monoisotopic Mass: 259.09569129
• SMILES: n1(c(c(c(=O)[nH]c1=O)C(=O)C)N)Cc1ccccc1
• Canonical SMILES: CC(=O)c1c(=O)[nH]c(=O)n(c1N)Cc1ccccc1
• InChI: InChI=1S/C13H13N3O3/c1-8(17)10-11(14)16(13(19)15-12(10)18)7-9-5-3-2-4-6-9/h2-6H,7,14H2,1H3,(H,15,18,19)
• InChIKey: OWYAXMSHYAJPHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-acetyl-6-amino-1-benzyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 5-acetyl-6-amino-1-benzyl-3H-pyrimidine-2,4-dione
• Synonyms: 5-acetyl-6-amino-1-benzylpyrimidine-2,4(1H,3H)-dione

Database IDs

• MDL Number: MFCD03961728
• PubChem SID: 164307000
• PubChem CID: 2378521

CALCULATED PROPERTIES

• Acid pKa: 9.416738
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.50839555
• LogD (pH = 7.4): 0.50441533
• Log P: 0.50852746
• Molar Refractivity: 78.04 cm^3
• Polarizability: 25.914507 Å^3
• Polar Surface Area: 92.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.295

Product Information

• Purity: 95%