5-bromo-N-(prop-2-en-1-yl)pyrimidin-2-amine

• ChemBase ID: 812601
• Molecular Formular: C7H8BrN3
• Molecular Mass: 214.06252
• Monoisotopic Mass: 212.99015927
• SMILES: N(c1ncc(cn1)Br)CC=C
• Canonical SMILES: C=CCNc1ncc(cn1)Br
• InChI: InChI=1S/C7H8BrN3/c1-2-3-9-7-10-4-6(8)5-11-7/h2,4-5H,1,3H2,(H,9,10,11)
• InChIKey: PBZYUUCQZODXKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-N-(prop-2-en-1-yl)pyrimidin-2-amine
• IUPAC Traditional name: 5-bromo-N-(prop-2-en-1-yl)pyrimidin-2-amine
• Synonyms: ALLYL-(5-BROMO-PYRIMIDIN-2-YL)-AMINE

CALCULATED PROPERTIES

• Acid pKa: 14.848103
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7010158
• LogD (pH = 7.4): 1.7012985
• Log P: 1.701302
• Molar Refractivity: 49.6476 cm^3
• Polarizability: 17.82499 Å^3
• Polar Surface Area: 37.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%