5-(bromomethyl)pyrimidine-2,4-diamine

• ChemBase ID: 811840
• Molecular Formular: C5H7BrN4
• Molecular Mass: 203.03988
• Monoisotopic Mass: 201.98540824
• SMILES: c1(c(nc(nc1)N)N)CBr
• Canonical SMILES: BrCc1cnc(nc1N)N
• InChI: InChI=1S/C5H7BrN4/c6-1-3-2-9-5(8)10-4(3)7/h2H,1H2,(H4,7,8,9,10)
• InChIKey: UESKVZGVVYLDTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(bromomethyl)pyrimidine-2,4-diamine
• IUPAC Traditional name: 5-(bromomethyl)pyrimidine-2,4-diamine
• Synonyms: 2,4-DIAMINO-5-(BROMOMETHYL)PYRIMIDINE

Database IDs

• CAS Number: 17326-35-1

CALCULATED PROPERTIES

• Acid pKa: 16.833689
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.8649423
• LogD (pH = 7.4): 0.20816903
• Log P: 0.43786445
• Molar Refractivity: 45.233 cm^3
• Polarizability: 15.559651 Å^3
• Polar Surface Area: 77.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%