HRID122873

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID813

Potassium cation

K+

2 次

HCID962

Water

H2O

HCID11776

Triphenylphosphine

C18H15P

4 次

HCID19660

Carbonate

CO3-2

HCID23938

Palladium

HCID31275

1,4-Dioxane

C4H8O2

HCID66827

Boronic acid, phenyl-

C6H7BO2

HCID59639664

4-Anilino-6-chloro-2-(methylsulfanyl)pyrimidine-5-carbaldehyde

C12H10ClN3OS

PRODUCTS

生成物

结构：CSc1nc(Nc2ccccc2)c(C=O)c(-c2ccccc2)n1

HCID9923140

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-df5c8e8fc39a4b5c99ed6accf231ca49
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (2/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (2/10)

反应 SMILES

[Cl:1][c:2]1[n:3][c:4]([S:17][CH3:18])[n:5][c:6]([NH:10][c:11]2[cH:12][cH:13][cH:14][cH:15][cH:16]2)[c:7]1[CH:8]=[O:9].[K+:19].[K+:20].[O-:21][C:22]([O-:23])=[O:24].[O:34]1[CH2:35][CH2:36][O:37][CH2:38][CH2:39]1.[OH2:40].[OH:25][B:26]([OH:27])[c:28]1[cH:29][cH:30][cH:31][cH:32][cH:33]1.[Pd:41].[c:42]1([P:43]([c:44]2[cH:45][cH:46][cH:47][cH:48][cH:49]2)[c:50]2[cH:51][cH:52][cH:53][cH:54][cH:55]2)[cH:56][cH:57][cH:58][cH:59][cH:60]1.[c:61]1([P:62]([c:63]2[cH:64][cH:65][cH:66][cH:67][cH:68]2)[c:69]2[cH:70][cH:71][cH:72][cH:73][cH:74]2)[cH:75][cH:76][cH:77][cH:78][cH:79]1.[c:80]1([P:81]([c:82]2[cH:83][cH:84][cH:85][cH:86][cH:87]2)[c:88]2[cH:89][cH:90][cH:91][cH:92][cH:93]2)[cH:94][cH:95][cH:96][cH:97][cH:98]1.[c:99]1([P:100]([c:101]2[cH:102][cH:103][cH:104][cH:105][cH:106]2)[c:107]2[cH:108][cH:109][cH:110][cH:111][cH:112]2)[cH:113][cH:114][cH:115][cH:116][cH:117]1>>[c:2]1(-[c:28]2[cH:29][cH:30][cH:31][cH:32][cH:33]2)[n:3][c:4]([S:17][CH3:18])[n:5][c:6]([NH:10][c:11]2[cH:12][cH:13][cH:14][cH:15][cH:16]2)[c:7]1[CH:8]=[O:9]