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

• ChemBase ID: 232408
• Molecular Formular: C8H12BrN3O2
• Molecular Mass: 262.10378
• Monoisotopic Mass: 261.01128864
• SMILES: n1(c(=O)n(c(=O)c(c1N)Br)C)CCC
• Canonical SMILES: Cn1c(=O)n(CCC)c(c(c1=O)Br)N
• InChI: InChI=1S/C8H12BrN3O2/c1-3-4-12-6(10)5(9)7(13)11(2)8(12)14/h3-4,10H2,1-2H3
• InChIKey: GEFIEODHEDWDMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04612991
• PubChem SID: 164288318
• PubChem CID: 2461624

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7956782
• LogD (pH = 7.4): 0.79568565
• Log P: 0.7956857
• Molar Refractivity: 65.5806 cm^3
• Polarizability: 21.024166 Å^3
• Polar Surface Area: 66.64 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.565

Product Information

• Purity: 95%