tert-butyl 3-(2-azanyl-2-oxidanylidene-ethyl)-4-[(3-chloranyl-4-methoxy-phenyl)methyl]-4-(2-imidazol-1-yl-6-methyl-pyrimidin-4-yl)piperazin-4-ium-1-carboxylate

Systemtic Name: tert-butyl 3-(2-azanyl-2-oxidanylidene-ethyl)-4-[(3-chloranyl-4-methoxy-phenyl)methyl]-4-(2-imidazol-1-yl-6-methyl-pyrimidin-4-yl)piperazin-4-ium-1-carboxylate Openeye Name: tert-butyl 3-(2-amino-2-oxo-ethyl)-4-[(3-chloro-4-methoxy-phenyl)methyl]-4-(2-imidazol-1-yl-6-methyl-pyrimidin-4-yl)piperazin-4-ium-1-carboxylate CAS Name: 3-(2-amino-2-oxoethyl)-4-[(3-chloro-4-methoxyphenyl)methyl]-4-[2-(1-imidazolyl)-6-methyl-4-pyrimidinyl]-1-piperazin-4-iumcarboxylic acid tert-butyl ester IUPAC Name: tert-butyl 3-(2-amino-2-oxoethyl)-4-[(3-chloro-4-methoxyphenyl)methyl]-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazin-4-ium-1-carboxylate Traditional Name: 3-(2-amino-2-keto-ethyl)-4-(3-chloro-4-methoxy-benzyl)-4-(2-imidazol-1-yl-6-methyl-pyrimidin-4-yl)piperazin-4-ium-1-carboxylic acid tert-butyl ester Formula: C27H35ClN7O4+ MolecularWeight: 557.0643

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=NC(=N1)N2C=CN=C2)[N+]3(CCN(CC3CC(=O)N)C(=O)OC(C)(C)C)CC4=CC(=C(C=C4)OC)Cl

Isomeric SMILES

CC1=CC(=NC(=N1)N2C=CN=C2)[N+]3(CCN(CC3CC(=O)N)C(=O)OC(C)(C)C)CC4=CC(=C(C=C4)OC)Cl

InChI

InChI=1S/C27H34ClN7O4/c1-18-12-24(32-25(31-18)34-9-8-30-17-34)35(16-19-6-7-22(38-5)21(28)13-19)11-10-33(15-20(35)14-23(29)36)26(37)39-27(2,3)4/h6-9,12-13,17,20H,10-11,14-16H2,1-5H3,(H-,29,36)/p+1