2-bromo-3-methyl-1-[4-(pyrimidin-2-yl)piperazin-1-yl]butan-1-one

• ChemBase ID: 254274
• Molecular Formular: C13H19BrN4O
• Molecular Mass: 327.22016
• Monoisotopic Mass: 326.07422325
• SMILES: C(=O)(N1CCN(c2ncccn2)CC1)C(Br)C(C)C
• Canonical SMILES: BrC(C(=O)N1CCN(CC1)c1ncccn1)C(C)C
• InChI: InChI=1S/C13H19BrN4O/c1-10(2)11(14)12(19)17-6-8-18(9-7-17)13-15-4-3-5-16-13/h3-5,10-11H,6-9H2,1-2H3
• InChIKey: FQUDYUTYTPKOFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-3-methyl-1-[4-(pyrimidin-2-yl)piperazin-1-yl]butan-1-one
• IUPAC Traditional name: 2-bromo-3-methyl-1-[4-(pyrimidin-2-yl)piperazin-1-yl]butan-1-one
• Synonyms: 2-bromo-3-methyl-1-[4-(pyrimidin-2-yl)piperazin-1-yl]butan-1-one

Database IDs

• MDL Number: MFCD09949321
• PubChem SID: 164310184
• PubChem CID: 24709618

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.0875583
• LogD (pH = 7.4): 2.089651
• Log P: 2.0896778
• Molar Refractivity: 78.6444 cm^3
• Polarizability: 29.495584 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.624

Product Information

• Purity: 95%