(2S)-N-(2-methyl-6-propan-2-yl-phenyl)-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)propanamide

Systemtic Name: (2S)-N-(2-methyl-6-propan-2-yl-phenyl)-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)propanamide Openeye Name: (2S)-N-(2-isopropyl-6-methyl-phenyl)-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)propanamide CAS Name: (2S)-N-(2-methyl-6-propan-2-ylphenyl)-2-[4-(2-pyrimidinyl)-1-piperazin-1-iumyl]propanamide IUPAC Name: (2S)-N-(2-methyl-6-propan-2-ylphenyl)-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)propanamide Traditional Name: (2S)-N-(2-isopropyl-6-methyl-phenyl)-2-[4-(2-pyrimidyl)piperazin-1-ium-1-yl]propionamide Formula: C21H30N5O+ MolecularWeight: 368.4958

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(=CC=C1)C(C)C)NC(=O)C(C)[NH+]2CCN(CC2)C3=NC=CC=N3

Isomeric SMILES

CC1=C(C(=CC=C1)C(C)C)NC(=O)[C@H](C)[NH+]2CCN(CC2)C3=NC=CC=N3

InChI

InChI=1S/C21H29N5O/c1-15(2)18-8-5-7-16(3)19(18)24-20(27)17(4)25-11-13-26(14-12-25)21-22-9-6-10-23-21/h5-10,15,17H,11-14H2,1-4H3,(H,24,27)/p+1/t17-/m0/s1