3-Methyl-1-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea → 1-(4-(4-(8-Oxa-3-azabicyclo[3.2.1]octan-3-yl)-6-chloro-1,3,5-triazin-2-yl)phenyl)-3-methylurea

반응식

[CH3:17][NH:18][C:19](=[O:20])[NH:21][c:22]1[cH:23][cH:24][c:25]([B:28]2[O:29][C:30]([CH3:31])([CH3:32])[C:33]([CH3:34])([CH3:35])[O:36]2)[cH:26][cH:27]1.[Cl:1][c:2]1[n:3][c:4]([N:9]2[CH2:10][CH:11]3[CH2:12][CH2:13][CH:14]([CH2:15]2)[O:16]3)[n:5][c:6]([Cl:8])[n:7]1>>[c:2]1(-[c:25]2[cH:24][cH:23][c:22]([NH:21][C:19]([NH:18][CH3:17])=[O:20])[cH:27][cH:26]2)[n:3][c:4]([N:9]2[CH2:10][CH:11]3[CH2:12][CH2:13][CH:14]([CH2:15]2)[O:16]3)[n:5][c:6]([Cl:8])[n:7]1

참가 물질

반응물 2

HCID 177502733-Methyl-1-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea

HCID 579682473-(4,6-Dichloro-1,3,5-triazin-2-yl)-8-oxa-3-azabicyclo[3.2.1]octane

생성물 1

HCID 866365261-(4-(4-(8-Oxa-3-azabicyclo[3.2.1]octan-3-yl)-6-chloro-1,3,5-triazin-2-yl)phenyl)-3-methylurea

출처 및 근거

ORD 기록: ord-eac95b2660154e838bd6c5e4b8f3174d
출처 데이터셋: Training data from https://doi.org/10.1039/C8SC04228D (9/10)
DOI: 10.1039/C8SC04228D

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