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

• ChemBase ID: 229388
• Molecular Formular: C12H12BrN3O2
• Molecular Mass: 310.14658
• Monoisotopic Mass: 309.01128864
• SMILES: n1(c(=O)n(c(=O)c(c1N)Br)C)Cc1ccccc1
• Canonical SMILES: Brc1c(N)n(Cc2ccccc2)c(=O)n(c1=O)C
• InChI: InChI=1S/C12H12BrN3O2/c1-15-11(17)9(13)10(14)16(12(15)18)7-8-5-3-2-4-6-8/h2-6H,7,14H2,1H3
• InChIKey: WHDJJPOKWBKVKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-1-benzyl-5-bromo-3-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 6-amino-1-benzyl-5-bromo-3-methylpyrimidine-2,4-dione
• Synonyms: 6-Amino-1-benzyl-5-bromo-3-methyl-1H-pyrimidine-2,4-dione

Database IDs

• MDL Number: MFCD03655935
• PubChem SID: 164285298
• PubChem CID: 2386147

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6408217
• LogD (pH = 7.4): 1.6408284
• Log P: 1.6408285
• Molar Refractivity: 80.9206 cm^3
• Polarizability: 26.779606 Å^3
• Polar Surface Area: 66.64 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 210 - 212°C
• Hydrophobicity(logP): 2.275

Product Information

• Purity: 95%