5-bromo-2-(4-methylpiperazin-1-yl)pyrimidine

• ChemBase ID: 66579
• Molecular Formular: C9H13BrN4
• Molecular Mass: 257.13032
• Monoisotopic Mass: 256.03235844
• SMILES: c1(ncc(cn1)Br)N1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)c1ncc(cn1)Br
• InChI: InChI=1S/C9H13BrN4/c1-13-2-4-14(5-3-13)9-11-6-8(10)7-12-9/h6-7H,2-5H2,1H3
• InChIKey: PRYPBGVWKANVLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-(4-methylpiperazin-1-yl)pyrimidine
• IUPAC Traditional name: 5-bromo-2-(4-methylpiperazin-1-yl)pyrimidine
• Synonyms: 5-Bromo-2-(4-methylpiperazin-1-yl)pyrimidine

Database IDs

• CAS Number: 141302-36-5
• MDL Number: MFCD03646018
• PubChem SID: 162032316
• PubChem CID: 4128158

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.2573884
• LogD (pH = 7.4): 1.2368397
• Log P: 1.4524375
• Molar Refractivity: 60.7698 cm^3
• Polarizability: 22.528362 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%