4-[[6-[methyl-(1-methylpiperidin-4-yl)amino]-5-nitro-pyrimidin-4-yl]amino]benzoic acid

Systemtic Name: 4-[[6-[methyl-(1-methylpiperidin-4-yl)amino]-5-nitro-pyrimidin-4-yl]amino]benzoic acid Openeye Name: 4-[[6-[methyl-(1-methyl-4-piperidyl)amino]-5-nitro-pyrimidin-4-yl]amino]benzoic acid CAS Name: 4-[[6-[methyl-(1-methyl-4-piperidinyl)amino]-5-nitro-4-pyrimidinyl]amino]benzoic acid IUPAC Name: 4-[[6-[methyl-(1-methylpiperidin-4-yl)amino]-5-nitropyrimidin-4-yl]amino]benzoic acid Traditional Name: 4-[[6-[methyl-(1-methyl-4-piperidyl)amino]-5-nitro-pyrimidin-4-yl]amino]benzoic acid Formula: C18H22N6O4 MolecularWeight: 386.40508

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Descriptors Computed from Structure

Canonical SMILES:

CN1CCC(CC1)N(C)C2=NC=NC(=C2[N+](=O)[O-])NC3=CC=C(C=C3)C(=O)O

Isomeric SMILES

CN1CCC(CC1)N(C)C2=NC=NC(=C2[N+](=O)[O-])NC3=CC=C(C=C3)C(=O)O

InChI

InChI=1S/C18H22N6O4/c1-22-9-7-14(8-10-22)23(2)17-15(24(27)28)16(19-11-20-17)21-13-5-3-12(4-6-13)18(25)26/h3-6,11,14H,7-10H2,1-2H3,(H,25,26)(H,19,20,21)