3,6-dihydro-4-methyl-6-(3-nitrophenyl)-2-thioxo-1,5(2H)-pyrimidinedicarboxylic acid bis(ethyl ester) | 108930-57-0

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二嗪类
• 英文名称: 3,6-dihydro-4-methyl-6-(3-nitrophenyl)-2-thioxo-1,5(2H)-pyrimidinedicarboxylic acid bis(ethyl ester)
• 英文别名: 3,6-dihydro-4-methyl-6-(3-nitrophenyl)-2-thioxo-1,5(2H)-pyrimidinedicarboxylic acid, diethyl ester；Diethyl 6-methyl-4-(3-nitrophenyl)-2-sulfanylidene-1,4-dihydropyrimidine-3,5-dicarboxylate
• CAS: 108930-57-0
• 化学式: C₁₇H₁₉N₃O₆S
• 分子量: 393.42
• InChiKey: CTTOBEKZDJFKJO-UHFFFAOYSA-N

物化性质

• 沸点：
  497.0±55.0 °C(Predicted)
• 密度：
  1.39±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.5
• 重原子数：
  27
• 可旋转键数：
  6
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.35
• 拓扑面积：
  146
• 氢给体数：
  1
• 氢受体数：
  7

反应信息

• 作为产物：
  描述：

  1,4-二氢-2-甲氧基-6-甲基-4-(3-硝基苯基)-5-嘧啶羧酸乙酯 在 吡啶 、 三氟乙酸 、 乙硫醇 、 柠檬酸 作用下， 以 二氯甲烷 为溶剂， 反应 10.0h， 生成 3,6-dihydro-4-methyl-6-(3-nitrophenyl)-2-thioxo-1,5(2H)-pyrimidinedicarboxylic acid bis(ethyl ester)
  参考文献：
  名称：

  Substituted 1,4-dihydropyrimidines. 3. Synthesis of selectively functionalized 2-hetero-1,4-dihydropyrimidines

  摘要：

  DOI：

  10.1021/jo00286a020

文献信息

• 2-thio or oxo-4-aryl or heterocyclo-1,5(2H)-pyrimidinedicarboxylic acid
  申请人：E. R. Squibb & Sons, Inc.

  公开号：US05202330A1

  公开（公告）日：1993-04-13

  Pyrimidine compounds of the formula ##STR1## wherein X is sulfur or oxygen, Y is R.sub.11 or --O--R.sub.1, and R.sub.4 is aryl or heterocyclo are disclosed. These compounds are useful as cardiovascular agents, particularly anti-hypertensive agents, due to their calcium entry blocking vasodilator activity.

  公开了符合以下公式的嘧啶化合物##STR1##其中X是硫或氧，Y是R.sub.11或--O--R.sub.1，R.sub.4是芳香族或杂环。这些化合物由于其钙通道阻滞血管扩张剂活性而被用作心血管药物，特别是抗高血压药物。
• Highly versatile solid phase synthesis of biofunctional 4-aryl-3,4-dihydropyrimidines using resin-bound isothiourea building blocks and multidirectional resin cleavage
  作者：C.Oliver Kappe

  DOI：10.1016/s0960-894x(99)00572-7

  日期：2000.1

  A series of pharmacologically active, functionalized 4-aryl-3,4-dihydropyrimidine-5-carboxylates (DHPMs) are prepared by a versatile novel solid phase approach. In the key step, a polymer-bound thiouronium salt is condensed with unsaturated beta-ketoesters. The resulting polymer bound 1,4-dihydropyrimidines are cleaved from the resin employing multidirectional resin cleavage strategies. (C) 1999 Elsevier Science Ltd. All rights reserved.
• ATWAL, KARNAIL S.;ROVNYAK, GEORGE C.;KIMBALL, S. DAVID;FLOYD, DAVID M.;MO+, J. MED. CHEM., 33,(1990) N, C. 2629-2635
  作者：ATWAL, KARNAIL S.、ROVNYAK, GEORGE C.、KIMBALL, S. DAVID、FLOYD, DAVID M.、MO+

  DOI：——

  日期：——
• Substituted 1,4-dihydropyrimidines. 3. Synthesis of selectively functionalized 2-hetero-1,4-dihydropyrimidines
  作者：Karnail S. Atwal、George C. Rovnyak、Brian C. O'Reilly、Joseph Schwartz

  DOI：10.1021/jo00286a020

  日期：1989.12