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

• ChemBase ID: 232404
• Molecular Formular: C9H14BrN3O2
• Molecular Mass: 276.13036
• Monoisotopic Mass: 275.0269387
• SMILES: n1(c(=O)n(c(=O)c(c1N)Br)C)CCCC
• Canonical SMILES: Cn1c(=O)n(CCCC)c(c(c1=O)Br)N
• InChI: InChI=1S/C9H14BrN3O2/c1-3-4-5-13-7(11)6(10)8(14)12(2)9(13)15/h3-5,11H2,1-2H3
• InChIKey: IMRVSQKFBBWMCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04612994
• PubChem SID: 164288314
• PubChem CID: 2461628

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2402469
• LogD (pH = 7.4): 1.2402543
• Log P: 1.2402544
• Molar Refractivity: 70.1816 cm^3
• Polarizability: 22.821218 Å^3
• Polar Surface Area: 66.64 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.094

Product Information

• Purity: 95%