Tetrahydrofuran → (+/-)-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

HRID 700817Notes

Reaction equation

HRID 700817 reaction equation
[CH3:19][Si:20]([N-:21][Si:22]([CH3:23])([CH3:24])[CH3:25])([CH3:26])[CH3:27].[Cl:29][C:30](=[O:31])[O:32][c:33]1[cH:34][cH:35][c:36]([N+:39](=[O:40])[O-:41])[cH:37][cH:38]1.[Li+:28].[O:42]1[CH2:43][CH2:44][CH2:45][CH2:46]1.[n:1]1[cH:2][n:3][c:4](-[c:7]2[n:8][c:9]3[n:10]([c:16](=[O:18])[cH:17]2)[CH2:11][CH2:12][CH2:13][CH2:14][CH2:15]3)[cH:5][cH:6]1>>[n:1]1[cH:2][n:3][c:4](-[c:7]2[n:8][c:9]3[n:10]([c:16](=[O:18])[cH:17]2)[CH2:11][CH2:12][CH2:13][CH2:14][CH:15]3[C:30](=[O:31])[O:32][c:33]2[cH:34][cH:35][c:36]([N+:39](=[O:40])[O-:41])[cH:37][cH:38]2)[cH:5][cH:6]1

Participants

6

Reactant 5

HCID 8028TetrahydrofuranHCID 28486Lithium ionHCID 821294-Nitrophenyl chloroformateHCID 3280088Npc316347HCID 671776292-pyrimidin-4-yl-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one

Product 1

HCID 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

Sources & evidence

ORD record
ord-ff9b7257adb742639f59bfadea519c6b
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (3/10)

Reaction notes

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