3-[[4-[methyl-(4-oxidanylcyclohexyl)amino]-5-nitro-pyrimidin-2-yl]amino]benzoic acid

Systemtic Name: 3-[[4-[methyl-(4-oxidanylcyclohexyl)amino]-5-nitro-pyrimidin-2-yl]amino]benzoic acid Openeye Name: 3-[[4-[(4-hydroxycyclohexyl)-methyl-amino]-5-nitro-pyrimidin-2-yl]amino]benzoic acid CAS Name: 3-[[4-[(4-hydroxycyclohexyl)-methylamino]-5-nitro-2-pyrimidinyl]amino]benzoic acid IUPAC Name: 3-[[4-[(4-hydroxycyclohexyl)-methylamino]-5-nitropyrimidin-2-yl]amino]benzoic acid Traditional Name: 3-[[4-[(4-hydroxycyclohexyl)-methyl-amino]-5-nitro-pyrimidin-2-yl]amino]benzoic acid Formula: C18H21N5O5 MolecularWeight: 387.38984

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Descriptors Computed from Structure

Canonical SMILES:

CN(C1CCC(CC1)O)C2=NC(=NC=C2[N+](=O)[O-])NC3=CC=CC(=C3)C(=O)O

Isomeric SMILES

CN(C1CCC(CC1)O)C2=NC(=NC=C2[N+](=O)[O-])NC3=CC=CC(=C3)C(=O)O

InChI

InChI=1S/C18H21N5O5/c1-22(13-5-7-14(24)8-6-13)16-15(23(27)28)10-19-18(21-16)20-12-4-2-3-11(9-12)17(25)26/h2-4,9-10,13-14,24H,5-8H2,1H3,(H,25,26)(H,19,20,21)