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

• ChemBase ID: 159830
• Molecular Formular: C11H10BrN3O2
• Molecular Mass: 296.12
• Monoisotopic Mass: 294.99563858
• SMILES: c1(=O)[nH]c(=O)n(c(c1Br)N)Cc1ccccc1
• Canonical SMILES: O=c1[nH]c(=O)n(c(c1Br)N)Cc1ccccc1
• InChI: InChI=1S/C11H10BrN3O2/c12-8-9(13)15(11(17)14-10(8)16)6-7-4-2-1-3-5-7/h1-5H,6,13H2,(H,14,16,17)
• InChIKey: MKHMQYHCJPMREC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-1-benzyl-5-bromo-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 6-amino-1-benzyl-5-bromo-3H-pyrimidine-2,4-dione
• Synonyms: 6-Amino-5-bromo-1-(phenylmethyl)-2,4(1H,3H)-pyrimidinedione; 6-Amino-1-benzyl-5-bromouracil; 6-Amino-1-benzyl-5-bromo-1H-pyrimidine-2,4-dione

Database IDs

• CAS Number: 72816-87-6
• MDL Number: MFCD00205032
• PubChem SID: 162253965
• PubChem CID: 822149

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.4164537
• LogD (pH = 7.4): 1.3654468
• Log P: 1.4171524
• Molar Refractivity: 76.0239 cm^3
• Polarizability: 24.969488 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 8.292523

PROPERTIES

Physical Property

• Solubility: Aq. Base; DMF; DMSO; Methanol
• Apperance: White Solid
• Melting Point: >225°C (dec.); 235 - 237°C
• Hydrophobicity(logP): 1.719

Safety Information

• Storage Condition: -20°C Freezer

Product Information

• Purity: 95%

REFERENCES

• Priego, E., et al.: J. Med. Chem., 45, 3337 (2002)