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

• ChemBase ID: 35607
• Molecular Formular: C12H17BrN4O
• Molecular Mass: 313.19358
• Monoisotopic Mass: 312.05857318
• SMILES: c1(N2CCN(C(=O)C(Br)CC)CC2)ncccn1
• Canonical SMILES: CCC(C(=O)N1CCN(CC1)c1ncccn1)Br
• InChI: InChI=1S/C12H17BrN4O/c1-2-10(13)11(18)16-6-8-17(9-7-16)12-14-4-3-5-15-12/h3-5,10H,2,6-9H2,1H3
• InChIKey: FWRXAXJDIDKPIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12027318
• PubChem SID: 160998914
• PubChem CID: 25219733

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.7225854
• LogD (pH = 7.4): 1.7246782
• Log P: 1.724705
• Molar Refractivity: 74.1728 cm^3
• Polarizability: 27.680166 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false