1-[6-[4-(2,3-dimethylphenyl)piperazin-1-yl]-5-nitro-pyrimidin-4-yl]piperidine-4-carboxylic acid

Systemtic Name: 1-[6-[4-(2,3-dimethylphenyl)piperazin-1-yl]-5-nitro-pyrimidin-4-yl]piperidine-4-carboxylic acid Openeye Name: 1-[6-[4-(2,3-dimethylphenyl)piperazin-1-yl]-5-nitro-pyrimidin-4-yl]piperidine-4-carboxylic acid CAS Name: 1-[6-[4-(2,3-dimethylphenyl)-1-piperazinyl]-5-nitro-4-pyrimidinyl]-4-piperidinecarboxylic acid IUPAC Name: 1-[6-[4-(2,3-dimethylphenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid Traditional Name: 1-[6-[4-(2,3-dimethylphenyl)piperazino]-5-nitro-pyrimidin-4-yl]isonipecotic acid Formula: C22H28N6O4 MolecularWeight: 440.49552

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(=CC=C1)N2CCN(CC2)C3=NC=NC(=C3[N+](=O)[O-])N4CCC(CC4)C(=O)O)C

Isomeric SMILES

CC1=C(C(=CC=C1)N2CCN(CC2)C3=NC=NC(=C3[N+](=O)[O-])N4CCC(CC4)C(=O)O)C

InChI

InChI=1S/C22H28N6O4/c1-15-4-3-5-18(16(15)2)25-10-12-27(13-11-25)21-19(28(31)32)20(23-14-24-21)26-8-6-17(7-9-26)22(29)30/h3-5,14,17H,6-13H2,1-2H3,(H,29,30)