HRID1570876

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID813

Potassium cation

K+

2 次

HCID962

Water

H2O

HCID13387

N-Methyl-2-pyrrolidone

C5H9NO

HCID19660

Carbonate

CO3-2

HCID241518

2-(chloromethyl)-4-methylquinazoline

C10H9ClN2

HCID21088927

8-Bromo-7-(but-2-yn-1-yl)-3-methyl-3,7-dihydro-1H-purine-2,6-dione

C10H9BrN4O2

PRODUCTS

生成物

结构：CC#CCn1c(Br)nc2c1c(=O)n(Cc1nc(C)c3ccccc3n1)c(=O)n2C

HCID24750049

8-Bromo-7-(but-2-yn-1-yl)-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]-3,7-dihydro-1H-purine-2,6-dione

C20H17BrN6O2

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-e3fc78bc7cc74015b8aa228ed0b72b9b
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (1/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (1/10)

反应 SMILES

[C:31](=[O:32])([O-:33])[O-:34].[CH3:1][n:2]1[c:3](=[O:17])[nH:4][c:5](=[O:16])[c:6]2[n:7]([CH2:12][C:13]#[C:14][CH3:15])[c:8]([Br:11])[n:9][c:10]12.[CH3:38][N:39]1[CH2:40][CH2:41][CH2:42][C:43]1=[O:44].[Cl:18][CH2:19][c:20]1[n:21][c:22]2[cH:23][cH:24][cH:25][cH:26][c:27]2[c:28]([CH3:30])[n:29]1.[K+:35].[K+:36].[OH2:37]>>[CH3:1][n:2]1[c:3](=[O:17])[n:4]([CH2:19][c:20]2[n:21][c:22]3[cH:23][cH:24][cH:25][cH:26][c:27]3[c:28]([CH3:30])[n:29]2)[c:5](=[O:16])[c:6]2[n:7]([CH2:12][C:13]#[C:14][CH3:15])[c:8]([Br:11])[n:9][c:10]12