Acetic Acid → 2-Chloro-9-isopropyl-5,7,8,9-tetrahydro-pyrimido[4,5-b][1,4]diazepin-6-one

HRID 1124514Notes

Reaction equation

HRID 1124514 reaction equation
[C:4]([CH3:6])([CH3:7])([O:8][C:9](=[O:5])[CH2:10][CH2:11][N:12]([CH:13]([CH3:14])[CH3:15])[c:16]1[n:17][c:18]([Cl:23])[n:19][cH:20][c:21]1[NH2:22])[CH3:24].[CH3:1][CH2:2][OH:3].[CH3:25][C:26](=[O:27])[OH:28]>>[O:8]=[C:9]1[CH2:10][CH2:11][N:12]([CH:13]([CH3:14])[CH3:15])[c:16]2[n:17][c:18]([Cl:23])[n:19][cH:20][c:21]2[NH:22]1

Participants

4

Reactant 3

HCID 176Acetic AcidHCID 702EthanolHCID 866234143-[(5-Amino-2-chloro-pyrimidin-4-yl)-isopropyl-amino]-propanoic acid tert-butyl ester

Product 1

HCID 866234152-Chloro-9-isopropyl-5,7,8,9-tetrahydro-pyrimido[4,5-b][1,4]diazepin-6-one

Sources & evidence

ORD record
ord-d6255a08c0654759892a47884d0a94a7
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (7/10)

Reaction notes

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