Dimethyl Sulfoxide → 2-[4-(4-{4-amino-7,7-dimethyl-7H-pyrimido[4,5-b][1,4]oxazin-6-yl}phenyl)bicyclo[2.2.2]octan-1-yl]propanoic acid

HRID 2144100Notes

Reaction equation

HRID 2144100 reaction equation
[CH2:40]1[O:41][CH2:42][CH2:43][CH2:44]1.[CH3:34][Si:35]([CH3:36])([CH3:37])[O-:38].[CH3:45][S:46]([CH3:47])=[O:48].[CH3:49][C:50]#[N:51].[K+:39].[NH2:1][c:2]1[n:3][cH:4][n:5][c:6]2[c:11]1[N:10]=[C:9]([c:12]1[cH:13][cH:14][c:15]([C:18]34[CH2:19][CH2:20][C:21]([CH:26]([C:27](=[O:28])[O:29][CH3:30])[CH3:31])([CH2:22][CH2:23]3)[CH2:24][CH2:25]4)[cH:16][cH:17]1)[C:8]([CH3:32])([CH3:33])[O:7]2.[OH2:52]>>[NH2:1][c:2]1[n:3][cH:4][n:5][c:6]2[c:11]1[N:10]=[C:9]([c:12]1[cH:13][cH:14][c:15]([C:18]34[CH2:19][CH2:20][C:21]([CH:26]([C:27](=[O:28])[OH:29])[CH3:31])([CH2:22][CH2:23]3)[CH2:24][CH2:25]4)[cH:16][cH:17]1)[C:8]([CH3:32])([CH3:33])[O:7]2

Participants

8

Reactant 7

HCID 679Dimethyl SulfoxideHCID 813Potassium CationHCID 962WaterHCID 6342AcetonitrileHCID 8028TetrahydrofuranHCID 3588738[SIMe3O]-HCID 25258353methyl 2-{4-[4-(4-amino-7,7-dimethyl-7H-pyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]bicyclo[2.2.2]oct-1-yl}propanoate

Product 1

HCID 250161682-[4-(4-{4-amino-7,7-dimethyl-7H-pyrimido[4,5-b][1,4]oxazin-6-yl}phenyl)bicyclo[2.2.2]octan-1-yl]propanoic acid

Sources & evidence

ORD record
ord-b8668587372f4171895ad2bfb872f153
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (4/10)

Reaction notes

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