5-bromo-N-(3-methoxypropyl)pyrimidin-2-amine

• ChemBase ID: 66632
• Molecular Formular: C8H12BrN3O
• Molecular Mass: 246.10438
• Monoisotopic Mass: 245.01637402
• SMILES: c1(ncc(cn1)Br)NCCCOC
• Canonical SMILES: COCCCNc1ncc(cn1)Br
• InChI: InChI=1S/C8H12BrN3O/c1-13-4-2-3-10-8-11-5-7(9)6-12-8/h5-6H,2-4H2,1H3,(H,10,11,12)
• InChIKey: SBNPKLFQIZBHOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-N-(3-methoxypropyl)pyrimidin-2-amine
• IUPAC Traditional name: 5-bromo-N-(3-methoxypropyl)pyrimidin-2-amine
• Synonyms: 5-Bromo-2-(3-methoxypropylamino)pyrimidine

Database IDs

• CAS Number: 1189482-51-6
• MDL Number: MFCD09743709
• PubChem SID: 162032369
• PubChem CID: 46738268

CALCULATED PROPERTIES

• Acid pKa: 15.65228
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9827217
• LogD (pH = 7.4): 0.98303246
• Log P: 0.98303646
• Molar Refractivity: 56.3938 cm^3
• Polarizability: 20.657772 Å^3
• Polar Surface Area: 47.04 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%