Water → (+/-)-4-oxo-2-pyrimidin-4-yl-4,6,7,8,9,10-hexahydro-pyrimido[1,2-a]azepine-10-carboxylic acid N-(2,6-dimethoxy-pyridin-3-yl)-amide

HRID 1116089Notes

Reaction equation

HRID 1116089 reaction equation
[CH3:31][O:32][c:33]1[n:34][c:35]([O:40][CH3:41])[cH:36][cH:37][c:38]1[NH2:39].[CH3:42][C:43]#[N:44].[CH3:45][N:46]([CH3:47])[c:48]1[cH:49][cH:50][n:51][cH:52][cH:53]1.[Cl:55][CH2:56][Cl:57].[N+:1]([c:2]1[cH:3][cH:4][c:5]([O:6][C:11](=[O:12])[CH:13]2[c:14]3[n:15]([c:20](=[O:30])[cH:21][c:22](-[c:24]4[n:25][cH:26][n:27][cH:28][cH:29]4)[n:23]3)[CH2:16][CH2:17][CH2:18][CH2:19]2)[cH:7][cH:8]1)([O-:9])=[O:10].[OH2:54]>>[C:11](=[O:12])([CH:13]1[c:14]2[n:15]([c:20](=[O:30])[cH:21][c:22](-[c:24]3[n:25][cH:26][n:27][cH:28][cH:29]3)[n:23]2)[CH2:16][CH2:17][CH2:18][CH2:19]1)[NH:39][c:38]1[c:33]([O:32][CH3:31])[n:34][c:35]([O:40][CH3:41])[cH:36][cH:37]1

Participants

7

Reactant 6

HCID 962WaterHCID 6342AcetonitrileHCID 6344DichloromethaneHCID 142844-(Dimethylamino)pyridineHCID 5930052,6-Dimethoxypyridin-3-amineHCID 67178000(+/-)-4-Oxo-2-pyrimidin-4-yl-4,6,7,8,9,10-hexahydro-pyrimido[1,2-a]azepine-10-carboxylic acid (4-nitro-phenyl) ester

Product 1

HCID 44594502(+/-)-4-oxo-2-pyrimidin-4-yl-4,6,7,8,9,10-hexahydro-pyrimido[1,2-a]azepine-10-carboxylic acid N-(2,6-dimethoxy-pyridin-3-yl)-amide

Sources & evidence

ORD record
ord-ba39fc04e70a4c4b81aad617e0e1ecc7
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (7/10)

Reaction notes

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