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

• ChemBase ID: 232407
• Molecular Formular: C9H14BrN3O2
• Molecular Mass: 276.13036
• Monoisotopic Mass: 275.0269387
• SMILES: n1(c(=O)n(c(=O)c(c1N)Br)C)CC(C)C
• Canonical SMILES: CC(Cn1c(N)c(Br)c(=O)n(c1=O)C)C
• InChI: InChI=1S/C9H14BrN3O2/c1-5(2)4-13-7(11)6(10)8(14)12(3)9(13)15/h5H,4,11H2,1-3H3
• InChIKey: XJCMWCFFTPCOAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 58481-38-2
• MDL Number: MFCD04612992
• PubChem SID: 164288317
• PubChem CID: 2461625

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1606511
• LogD (pH = 7.4): 1.1606585
• Log P: 1.1606586
• Molar Refractivity: 70.0522 cm^3
• Polarizability: 22.821218 Å^3
• Polar Surface Area: 66.64 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.964

Product Information

• Purity: 95%