6-amino-5-bromo-1-(2-methylpropyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 231720
• Molecular Formular: C8H12BrN3O2
• Molecular Mass: 262.10378
• Monoisotopic Mass: 261.01128864
• SMILES: n1(c(c(c(=O)[nH]c1=O)Br)N)CC(C)C
• Canonical SMILES: CC(Cn1c(N)c(Br)c(=O)[nH]c1=O)C
• InChI: InChI=1S/C8H12BrN3O2/c1-4(2)3-12-6(10)5(9)7(13)11-8(12)14/h4H,3,10H2,1-2H3,(H,11,13,14)
• InChIKey: BLGXNRDFTXINIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-5-bromo-1-(2-methylpropyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 6-amino-5-bromo-1-(2-methylpropyl)-3H-pyrimidine-2,4-dione
• Synonyms: 6-Amino-5-bromo-1-isobutyl-1H-pyrimidine-2,4-dione

Database IDs

• MDL Number: MFCD03987983
• PubChem SID: 164287630
• PubChem CID: 2432599

CALCULATED PROPERTIES

• Acid pKa: 8.301036
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.9362964
• LogD (pH = 7.4): 0.8862227
• Log P: 0.9369825
• Molar Refractivity: 65.1555 cm^3
• Polarizability: 21.024162 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 249 - 251°C
• Hydrophobicity(logP): 1.408

Product Information

• Purity: 95%