tert-butyl 1-[2-[(phenylmethyl)amino]pyrimidin-4-yl]piperazin-1-ium-1-carboxylate

Systemtic Name: tert-butyl 1-[2-[(phenylmethyl)amino]pyrimidin-4-yl]piperazin-1-ium-1-carboxylate Openeye Name: tert-butyl 1-[2-(benzylamino)pyrimidin-4-yl]piperazin-1-ium-1-carboxylate CAS Name: 1-[2-[(phenylmethyl)amino]-4-pyrimidinyl]-1-piperazin-1-iumcarboxylic acid tert-butyl ester IUPAC Name: tert-butyl 1-[2-(benzylamino)pyrimidin-4-yl]piperazin-1-ium-1-carboxylate Traditional Name: 1-[2-(benzylamino)pyrimidin-4-yl]piperazin-1-ium-1-carboxylic acid tert-butyl ester Formula: C20H28N5O2+ MolecularWeight: 370.46862

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)OC(=O)[N+]1(CCNCC1)C2=NC(=NC=C2)NCC3=CC=CC=C3

Isomeric SMILES

CC(C)(C)OC(=O)[N+]1(CCNCC1)C2=NC(=NC=C2)NCC3=CC=CC=C3

InChI

InChI=1S/C20H28N5O2/c1-20(2,3)27-19(26)25(13-11-21-12-14-25)17-9-10-22-18(24-17)23-15-16-7-5-4-6-8-16/h4-10,21H,11-15H2,1-3H3,(H,22,23,24)/q+1