The nomenclature of pyrimidines is straightforward. However, like other heterocyclics, tautomeric hydroxyl groups yield complications since they exist primarily in the cyclic amide form. 4595-59-9, formula is C4H3BrN2, Name is 5-Bromopyrimidine. For example, 2-hydroxypyrimidine is more properly named 2-pyrimidone. A partial list of trivial names of various pyrimidines exists. Safety of 5-Bromopyrimidine.
Khan, Ilham;Khalid, Muhammad;Adeel, Muhammad;Niaz, Shah Irum;Shafiq, Iqra;Muhammad, Shabbir;Braga, Ataualpa Albert Carmo research published 《 Palladium-catalyzed synthesis of 5-(arylated) pyrimidines, their characterization, electronic communication, and non-linear optical evaluations》, the research content is summarized as follows. In this study, new derivatives of pyrimidines I [R1 = 4-methylsulfanyl, 4-Ph, 4-trifluoromethoxy, 2,3-dichloro] were synthesized through Suzuki-Miyaura coupling and assessed by 1H NMR, 13C NMR, FT-IR and UV/Visible anal. Furthermore, computational study such as spectroscopic, frontier MO (FMO), natural bond orbital (NBO) and the mol. electrostatic potential (MEP) was performed at M06/6-311G** to obtain comprehensive insights into electronic communications and the structural property relationship for synthesized compounds I. The maximum exptl. absorption (λExp) for compounds I [R1 = 4-Ph, 4-methylsulfanyl, 4-trifluoromethoxy, 2,3-dichloro] was obtained at 260, 301, 248, and 233 nm, resp. in methanol, which displayed good agreement with theor. (λDFT) result 279, 298, 247, and 233 nm, resp. Moreover, different functional(s) such as HF, M06, M062X, CAM-B3LYP, and LC-BLYP with basis sets 6-311G** were utilized to compute the average polarizability α, total dipole moment (μtot) and hyperpolarizability (βtot) values. Among the tested methods, highest μtot value (3.5465 D) was observed for compoundI [R1 = 2,3-dichloro] and the lowest value (0.2680 D) for compound I [R1 = 4-trifluoromethoxy] through HF method. Consequently, the LC-BLYP method also showed the highest μtot value (3.4689 D) for compound I [R1 = 2,3-dichloro] and the lowest value (0.3123 D) of compound I [R1 = 4-trifluoromethoxy]. Moreover, other methods: CAM-B3LYP, M062X, and M06 showed almost similar values for all compounds I with similar trends. The M06 method showed the largest α values (190.779, 149.331, 130.430 and 138.964 a.u.) for compounds I [R1 = 4-Ph, 4-methylsulfanyl, 4-trifluoromethoxy, 2,3-dichloro] resp. In contrast, the HF method showed the least α values (178.166, 140.356, 121.848, and 128.994 a.u.) for compounds I [R1 = 4-Ph, 4-methylsulfanyl, 4-trifluoromethoxy, 2,3-dichloro] resp. The other methods (CAMB3LYP, M062X, and LC-BLYP) indicated nearly parallel (α) values. Moreover, the (βtot) values (604.898, 344.234, 41.628, and 299.958 a.u.) obtained with M06 method for compounds I [R1 = 4-Ph, 4-methylsulfanyl, 4-trifluoromethoxy, 2,3-dichloro] resp., were higher compared with urea (βtot = 69.399 a.u.).
Safety of 5-Bromopyrimidine, 5-Bromopyrimidine is a reactive intermediate that is used in the synthesis of 4-methoxyphenylboronic acid. 5-Bromopyrimidine has been shown to be nucleophilic, reacting with β-amino acids under basic conditions to form the corresponding 2-bromo amide. It also undergoes cross-coupling reactions with halides and can be used as a building block for other organic compounds. 5-Bromopyrimidine has optical properties that are characteristic of aromatic molecules, including strong absorption bands in the ultraviolet region and visible light region.
5-Bromopyrimidine undergoes direct metallation with lithuium diisopropylamide to yield 4-lithio-5-bromopyrimidine., 4595-59-9.
Referemce:
Pyrimidine | C4H4N2 – PubChem,
Pyrimidine – Wikipedia