HRID289962

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID813

Potassium cation

K+

2 次

HCID6342

Acetonitrile

C2H3N

HCID19660

Carbonate

CO3-2

HCID21077588

2-Chloro-5-nitropyrimidin-4-yl thiocyanate

C5HClN4O2S

HCID56605243

3-Amino-4-{[(2,4-dimethoxyphenyl)methyl]amino}benzonitrile

C16H17N3O2

PRODUCTS

生成物

结构：COc1ccc(CNc2ccc(C#N)cc2Nc2ncc([N+](=O)[O-])c(SC#N)n2)c(OC)c1

HCID56605211

2-(5-Cyano-2-{[(2,4-dimethoxyphenyl)methyl]amino}anilino)-5-nitropyrimidin-4-yl thiocyanate

C21H17N7O4S

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-ed103f155b2a429ab672e1ba0cc16c6a
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (8/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (8/10)

反应 SMILES

[C:22](=[O:23])([O-:24])[O-:25].[CH3:1][O:2][c:3]1[c:4]([CH2:5][NH:6][c:7]2[c:8]([NH2:15])[cH:9][c:10]([C:11]#[N:12])[cH:13][cH:14]2)[cH:16][cH:17][c:18]([O:20][CH3:21])[cH:19]1.[CH3:41][C:42]#[N:43].[Cl:28][c:29]1[n:30][cH:31][c:32]([N+:38](=[O:39])[O-:40])[c:33]([S:35][C:36]#[N:37])[n:34]1.[K+:26].[K+:27]>>[CH3:1][O:2][c:3]1[c:4]([CH2:5][NH:6][c:7]2[c:8]([NH:15][c:29]3[n:30][cH:31][c:32]([N+:38](=[O:39])[O-:40])[c:33]([S:35][C:36]#[N:37])[n:34]3)[cH:9][c:10]([C:11]#[N:12])[cH:13][cH:14]2)[cH:16][cH:17][c:18]([O:20][CH3:21])[cH:19]1