(2S)-2-[[2-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]quinazolin-4-yl]amino]butanedioate

Systemtic Name: (2S)-2-[[2-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]quinazolin-4-yl]amino]butanedioate Openeye Name: (2S)-2-[[2-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]quinazolin-4-yl]amino]butanedioate CAS Name: (2S)-2-[[2-[[4-(2-pyrimidinyl)-1-piperazin-1-iumyl]methyl]-4-quinazolinyl]amino]butanedioate IUPAC Name: (2S)-2-[[2-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]quinazolin-4-yl]amino]butanedioate Traditional Name: (2S)-2-[[2-[[4-(2-pyrimidyl)piperazin-1-ium-1-yl]methyl]quinazolin-4-yl]amino]succinate Formula: C21H22N7O4- MolecularWeight: 436.44388

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1CC2=NC3=CC=CC=C3C(=N2)NC(CC(=O)[O-])C(=O)[O-])C4=NC=CC=N4

Isomeric SMILES

C1CN(CC[NH+]1CC2=NC3=CC=CC=C3C(=N2)N[C@@H](CC(=O)[O-])C(=O)[O-])C4=NC=CC=N4

InChI

InChI=1S/C21H23N7O4/c29-18(30)12-16(20(31)32)25-19-14-4-1-2-5-15(14)24-17(26-19)13-27-8-10-28(11-9-27)21-22-6-3-7-23-21/h1-7,16H,8-13H2,(H,29,30)(H,31,32)(H,24,25,26)/p-1/t16-/m0/s1