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

• ChemBase ID: 229387
• Molecular Formular: C8H12BrN3O2
• Molecular Mass: 262.10378
• Monoisotopic Mass: 261.01128864
• SMILES: n1(c(c(c(=O)[nH]c1=O)Br)N)CCCC
• Canonical SMILES: CCCCn1c(N)c(Br)c(=O)[nH]c1=O
• InChI: InChI=1S/C8H12BrN3O2/c1-2-3-4-12-6(10)5(9)7(13)11-8(12)14/h2-4,10H2,1H3,(H,11,13,14)
• InChIKey: AUTKCNDJEGLZGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03965305
• PubChem SID: 164285297
• PubChem CID: 2386152

CALCULATED PROPERTIES

• Acid pKa: 8.301471
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.0158929
• LogD (pH = 7.4): 0.96586645
• Log P: 1.0165783
• Molar Refractivity: 65.2849 cm^3
• Polarizability: 21.024162 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.538

Product Information

• Purity: 95%