4-[[3-methylbutan-2-yl-(5-nitro-6-piperidin-1-yl-pyrimidin-4-yl)amino]methyl]benzoic acid

Systemtic Name: 4-[[3-methylbutan-2-yl-(5-nitro-6-piperidin-1-yl-pyrimidin-4-yl)amino]methyl]benzoic acid Openeye Name: 4-[[1,2-dimethylpropyl-[5-nitro-6-(1-piperidyl)pyrimidin-4-yl]amino]methyl]benzoic acid CAS Name: 4-[[3-methylbutan-2-yl-[5-nitro-6-(1-piperidinyl)-4-pyrimidinyl]amino]methyl]benzoic acid IUPAC Name: 4-[[3-methylbutan-2-yl-(5-nitro-6-piperidin-1-ylpyrimidin-4-yl)amino]methyl]benzoic acid Traditional Name: 4-[[1,2-dimethylpropyl-(5-nitro-6-piperidino-pyrimidin-4-yl)amino]methyl]benzoic acid Formula: C22H29N5O4 MolecularWeight: 427.49676

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)C(C)N(CC1=CC=C(C=C1)C(=O)O)C2=NC=NC(=C2[N+](=O)[O-])N3CCCCC3

Isomeric SMILES

CC(C)C(C)N(CC1=CC=C(C=C1)C(=O)O)C2=NC=NC(=C2[N+](=O)[O-])N3CCCCC3

InChI

InChI=1S/C22H29N5O4/c1-15(2)16(3)26(13-17-7-9-18(10-8-17)22(28)29)21-19(27(30)31)20(23-14-24-21)25-11-5-4-6-12-25/h7-10,14-16H,4-6,11-13H2,1-3H3,(H,28,29)