中文摘要：

4-(4,6-Dimethylpyrimidin-2-yl )-3-thio-allophanic 酸甲基酉旨与在乙醇醋酸盐混合 2-amino-4,6-dimethylpyrimidine，钾 thiocyanate 和甲基 chloroformate 被综合。对 X 光检查衍射测量合适的单个晶体被再结晶在房间温度从 dimethylformamide 获得。水晶与空格组 C2/m 和 a=1.7537 (5 ) 的水晶参数属于单斜晶的对称 nm， b=0.6759 (2 ) nm， c=1.1148 (3 ) nm， =118.557 (4 ) 湩琠楲桰湥汹湥獥搠獩汰祡栠杩敨 ? 敭瑬湩 ? 潰湩獴愠摮挠敬牡湩 ? 潰湩獴? 潭敲栠杩汨 ? 牯敤敲 ? 湡 ? 瑳 'L 敬挠汯浵慮? 敭潳桰獡 ? 桴湡琠敨愠祳浭瑥楲慣? 湡 ?潬杮牥挠慨湩琠楲桰湥汹湥獥爠獥数瑣癩汥y

英文摘要：

4-（4,6-Dimethylpyrimidin-2-yl）-3-thio-allophanic acid methyl ester was synthesized with mixing 2-amino-4,6- dimethylpyrimidine, potassium thiocyanate and methyl chloroformate in ethyl acetate. Single crystals suitable for X-ray diffraction measurement were obtained by recrystallization from dimethylformamide at room temperature. The crystal belongs to monoclinic symmetry with space group C2/m, and crystal parameters of a= 1.7537（5） nm, b= 0.6759（2） nm, c=1.1148（3） nm, β=118.557（4）°, V=1.1605（6） nm^3, Z=4, De= 1.375 g/cm^3,μ=0.271 mm^-1, F（000）=504, and 1519 [1〉2σ（I）] observable independent reflections were used for the determination and refmement of the crystal structures with final R1 of 0.0372 and wR2 of 0.0992. The theoretical investigation of the title compound was carried out with DRT-B3LYP/6-311G, HF/6-311G and MP2/6-311G methods, and the atomic net charges and the population were discussed.