4-bromo-N-cyclohexylpyrimidin-2-amine

• ChemBase ID: 69213
• Molecular Formular: C10H14BrN3
• Molecular Mass: 256.14226
• Monoisotopic Mass: 255.03710946
• SMILES: N(C1CCCCC1)c1nc(ccn1)Br
• Canonical SMILES: Brc1ccnc(n1)NC1CCCCC1
• InChI: InChI=1S/C10H14BrN3/c11-9-6-7-12-10(14-9)13-8-4-2-1-3-5-8/h6-8H,1-5H2,(H,12,13,14)
• InChIKey: DBUIHTZEKXKJPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-N-cyclohexylpyrimidin-2-amine
• IUPAC Traditional name: 4-bromo-N-cyclohexylpyrimidin-2-amine
• Synonyms: (4-Bromopyrimidin-2-yl)cyclohexylamine

Database IDs

• CAS Number: 1269292-88-7
• MDL Number: MFCD18782884
• PubChem SID: 162034942
• PubChem CID: 56763804

CALCULATED PROPERTIES

• Acid pKa: 14.90858
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9741228
• LogD (pH = 7.4): 2.9748356
• Log P: 2.9748447
• Molar Refractivity: 62.3413 cm^3
• Polarizability: 22.863098 Å^3
• Polar Surface Area: 37.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%