5-[[[2-[(4-chlorophenyl)amino]-5-nitro-pyrimidin-4-yl]amino]methyl]-1,3-dihydroisoindole-2-carboxamide

Systemtic Name: 5-[[[2-[(4-chlorophenyl)amino]-5-nitro-pyrimidin-4-yl]amino]methyl]-1,3-dihydroisoindole-2-carboxamide Openeye Name: 5-[[[2-(4-chloroanilino)-5-nitro-pyrimidin-4-yl]amino]methyl]isoindoline-2-carboxamide CAS Name: 5-[[[2-(4-chloroanilino)-5-nitro-4-pyrimidinyl]amino]methyl]-1,3-dihydroisoindole-2-carboxamide IUPAC Name: 5-[[[2-(4-chloroanilino)-5-nitropyrimidin-4-yl]amino]methyl]-1,3-dihydroisoindole-2-carboxamide Traditional Name: 5-[[[2-(4-chloroanilino)-5-nitro-pyrimidin-4-yl]amino]methyl]isoindoline-2-carboxamide Formula: C20H18ClN7O3 MolecularWeight: 439.85502

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Descriptors Computed from Structure

Canonical SMILES:

C1C2=C(CN1C(=O)N)C=C(C=C2)CNC3=NC(=NC=C3[N+](=O)[O-])NC4=CC=C(C=C4)Cl

Isomeric SMILES

C1C2=C(CN1C(=O)N)C=C(C=C2)CNC3=NC(=NC=C3[N+](=O)[O-])NC4=CC=C(C=C4)Cl

InChI

InChI=1S/C20H18ClN7O3/c21-15-3-5-16(6-4-15)25-20-24-9-17(28(30)31)18(26-20)23-8-12-1-2-13-10-27(19(22)29)11-14(13)7-12/h1-7,9H,8,10-11H2,(H2,22,29)(H2,23,24,25,26)