4,6-diisopropylpyrimidin-2(1H)-one | 1080650-04-9

• 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: 4,6-diisopropylpyrimidin-2(1H)-one
• 英文别名: 4,6-Diisopropylpyrimidine-2-ol；4,6-di(propan-2-yl)-1H-pyrimidin-2-one
• CAS: 1080650-04-9
• 化学式: C₁₀H₁₆N₂O
• 分子量: 180.25
• InChiKey: ZMZZIYWIPKNTRI-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.8
• 重原子数：
  13
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.6
• 拓扑面积：
  41.5
• 氢给体数：
  1
• 氢受体数：
  1

反应信息

• 作为反应物：
  描述：

  4,6-diisopropylpyrimidin-2(1H)-one 在 硫酸 、 硝酸 作用下， 反应 6.0h， 生成 4,6-diisopropyl-5-nitropyrimidine-2-ol
  参考文献：
  名称：

  [EN] HETEROCYCLIC COMPOUNDS, PREPARATION METHODS AND USES THEREOF
  [FR] COMPOSÉS HÉTÉROCYCLIQUES, LEURS PROCÉDÉS DE PRÉPARATION ET LEURS UTILISATIONS

  摘要：

  本文提供了新颖的化合物，例如具有化学式(I)或化学式(II)的化合物，或其药用可接受的盐。本文还提供了制备这些化合物的方法以及使用这些化合物的方法，例如，在细胞中抑制KRAS G12C，和/或用于治疗各种癌症，如胰腺癌、子宫内膜癌、结肠癌或肺癌（例如非小细胞肺癌）。

  公开号：

  WO2020233592A1
• 作为产物：
  描述：

  2-tert-butoxycarbonyloxy-4,6-diisopropylpyrimidine 在 三氟乙酸 作用下， 以 二氯甲烷 为溶剂， 以30%的产率得到4,6-diisopropylpyrimidin-2(1H)-one
  参考文献：
  名称：

  NITROGENATED AROMATIC 6-MEMBERED RING DERIVATIVE, AND PHARMACEUTICAL AGENT COMPRISING THE SAME

  摘要：

  公开号：

  EP2151439B1

文献信息

• 2-Amino-1,3,5-triazine chemistry: hydrogen-bond networks, Takemoto thiourea catalyst analogs, and olfactory mapping of a sweet-smelling triazine
  作者：Li Xiao、Alexander Pöthig、Lukas Hintermann

  DOI：10.1007/s00706-015-1515-7

  日期：2015.9

  xyl]thioureas, with hetaryl representing either 4,6-dimethyl-1,3-diazin-2-yl, 4,6-diisopropyl-1,3,5-triazin-2-yl, or 4,6-di-tert-butyl-1,3,5-triazin-2-yl groups. These compounds are structural analogs of Takemotos’s chiral thiourea organocatalysts (1-[3,5-bis(trifluoromethyl)phenyl]-3-[(1S,2S)-2-(dimethylamino)cyclohexyl]thiourea) with an aza-aryl instead of the 3,5-bis(trifluoromethyl)phenyl group

  摘要研究了具有庞大烷基取代基的4,6-二烷基-2-氨基-1,3,5-三嗪的化学性质，并探讨了它们作为制备手性硫脲有机催化剂的基础。氨与4,6-二叔丁基-2-氯-1,3,5-三嗪反应生成4,6-二叔丁基-1,3,5-三嗪-2-胺根据X射线晶体学分析，氢键网络处于固态。将选定的杂环胺转化为异硫氰酸酯，后者与（S，S）-2-（二甲基氨基）环己胺反应，生成对映体纯的1-杂芳基-3- [2-（二甲基氨基）环己基]硫脲，杂芳基代表4， 6-二甲基-1,3-二嗪-2-基，4,6-二异丙基-1,3,5-三嗪-2-基或4,6-二叔丁基-1,3,5-三嗪-2-基-丁基。这些化合物是Takemotos手性硫脲有机催化剂（1- [3,5-双（三氟甲基）苯基] -3-[（1 S，2 S）-2-（二甲基氨基）环己基]硫脲）的结构类似物。而不是3,5-双（三氟甲基）苯基。它们具有强大的分子内N–H至N-1氢键，如1-（4
• NITROGEN-CONTAINING SIX-MEMBERED AROMATIC RING DERIVATIVES AND PHARMACEUTICAL PRODUCTS CONTAINING THE SAME
  申请人：Takemoto Naohiro

  公开号：US20100130739A1

  公开（公告）日：2010-05-27

  Provided is a compound that has the ability to promote axonal outgrowth in combination with the ability to promote angiogenesis and can therefore be used to reduce central nerve injuries such as head injury and spinal cord injury, cerebral infarction, ischemic heart diseases such as myocardial infarction and organic angina, peripheral arterial occlusive diseases such as critical limb ischemia, or after-effects of these diseases. Specifically, the compound is represented by the following formula (I): in which Nx group is preferably a 6-membered aromatic ring containing two nitrogen atoms; R 0 , R 1 and R 2 are each independently a hydrogen atom, an alkyl group, an amino group or the like; E is an oxygen atom or an —NR 8 group (wherein R 8 is an alkyl group or the like); n is an integer of 0 to 5; X and Y are each a connecting bond, a cycloalkyl group, —CO— or the like; and Q is a hydrogen atom or a phenyl group.

  提供的是一种化合物，具有促进轴突生长和促进血管生成的能力，因此可用于减少中枢神经损伤，如头部损伤和脊髓损伤，脑梗死，缺血性心脏病，如心肌梗死和器质性心绞痛，周围动脉闭塞性疾病，如严重肢体缺血或这些疾病的后遗症。具体而言，该化合物由以下公式（I）表示： 其中，Nx基团最好是含有两个氮原子的6元芳香环；R0、R1和R2分别独立地是氢原子、烷基、氨基或类似物；E是氧原子或—NR8基团（其中，R8是烷基或类似物）；n是0到5的整数；X和Y分别是连接键、环烷基、—CO—或类似物；Q是氢原子或苯基。
• Nitrogen-containing six-membered aromatic ring derivatives and pharmaceutical products containing the same
  申请人：Takemoto Naohiro

  公开号：US08685989B2

  公开（公告）日：2014-04-01

  Compounds of Formula (I) promote axonal outgrowth angiogenesis and can therefore be used to reduce central nerve injuries such as head injury and spinal cord injury, cerebral infarction, ischemic heart diseases, peripheral arterial occlusive diseases, or after-effects of these diseases. in which Nx group is preferably a 6-membered aromatic ring containing two nitrogen atoms; R0, R1 and R2 are each independently a hydrogen atom, an alkyl group, or an amino group; E is an oxygen atom or an —NR8 group (wherein R8 is an alkyl group or the like); n is an integer of of 0 to 5; X and Y are each a connected bond, a cycloalkyl group, or —CO—; and Q is a hydrogen atom or a phenyl group.

  公式（I）的化合物促进轴突生长和血管生成，因此可用于减少中枢神经损伤，例如头部损伤和脊髓损伤，脑梗塞，缺血性心脏病，周围动脉闭塞病或这些疾病的后遗症。其中Nx基团最好是含有两个氮原子的6元芳香环；R0，R1和R2分别是氢原子，烷基或氨基；E是氧原子或-NR8基团（其中R8是烷基或类似物）；n是0到5的整数；X和Y分别是连接键，环烷基或-CO-；Q是氢原子或苯基。
• Heterocyclic compounds, preparation and methods and uses thereof
  申请人：InventisBio Co., Ltd.

  公开号：US11091481B2

  公开（公告）日：2021-08-17

  Provided herein are novel compounds, for example, compounds having a Formula (I) or Formula (II), or a pharmaceutically acceptable salt thereof. Also provided herein are methods of preparing the compounds and methods of using the compounds, for example, in inhibiting KRAS G12C in a cell, and/or in treating various cancer such as pancreatic cancer, endometrial cancer, colorectal cancer, or lung cancer (e.g., non-small cell lung cancer).

  本文提供了新型化合物，例如具有式（I）或式（II）的化合物或其药学上可接受的盐。本文还提供了制备这些化合物的方法和使用这些化合物的方法，例如抑制细胞中的 KRAS G12C，和/或治疗各种癌症，如胰腺癌、子宫内膜癌、结直肠癌或肺癌（如非小细胞肺癌）。
• HETEROCYCLIC COMPOUNDS, PREPARATION AND METHODS AND USES THEREOF
  申请人：InventisBio Co., Ltd.

  公开号：US20210198255A1

  公开（公告）日：2021-07-01

  Provided herein are novel compounds, for example, compounds having a Formula (I) or Formula (II), or a pharmaceutically acceptable salt thereof. Also provided herein are methods of preparing the compounds and methods of using the compounds, for example, in inhibiting KRAS G12C in a cell, and/or in treating various cancer such as pancreatic cancer, endometrial cancer, colorectal cancer, or lung cancer (e.g., non-small cell lung cancer).