1-benzyl-5-bromo-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 239560
• Molecular Formular: C11H9BrN2O2
• Molecular Mass: 281.10536
• Monoisotopic Mass: 279.98473954
• SMILES: [nH]1c(=O)n(cc(c1=O)Br)Cc1ccccc1
• Canonical SMILES: Brc1cn(Cc2ccccc2)c(=O)[nH]c1=O
• InChI: InChI=1S/C11H9BrN2O2/c12-9-7-14(11(16)13-10(9)15)6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H,13,15,16)
• InChIKey: NYNOBRTYKCVRJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-5-bromo-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 1-benzyl-5-bromo-3H-pyrimidine-2,4-dione
• Synonyms: 1-benzyl-5-bromo-1,2,3,4-tetrahydropyrimidine-2,4-dione

Database IDs

• MDL Number: MFCD02929393
• PubChem SID: 164295470
• PubChem CID: 5276659

CALCULATED PROPERTIES

• Acid pKa: 8.388731
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9177974
• LogD (pH = 7.4): 1.8764305
• Log P: 1.9183518
• Molar Refractivity: 63.0879 cm^3
• Polarizability: 23.798372 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.767

Product Information

• Purity: 95%