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

Systemtic Name: 1-[6-[2-(3,4-dimethoxyphenyl)ethylamino]-5-nitro-pyrimidin-4-yl]piperidine-4-carboxylic acid Openeye Name: 1-[6-[2-(3,4-dimethoxyphenyl)ethylamino]-5-nitro-pyrimidin-4-yl]piperidine-4-carboxylic acid CAS Name: 1-[6-[2-(3,4-dimethoxyphenyl)ethylamino]-5-nitro-4-pyrimidinyl]-4-piperidinecarboxylic acid IUPAC Name: 1-[6-[2-(3,4-dimethoxyphenyl)ethylamino]-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid Traditional Name: 1-[6-(homoveratrylamino)-5-nitro-pyrimidin-4-yl]isonipecotic acid Formula: C20H25N5O6 MolecularWeight: 431.4424

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C=C1)CCNC2=NC=NC(=C2[N+](=O)[O-])N3CCC(CC3)C(=O)O)OC

Isomeric SMILES

COC1=C(C=C(C=C1)CCNC2=NC=NC(=C2[N+](=O)[O-])N3CCC(CC3)C(=O)O)OC

InChI

InChI=1S/C20H25N5O6/c1-30-15-4-3-13(11-16(15)31-2)5-8-21-18-17(25(28)29)19(23-12-22-18)24-9-6-14(7-10-24)20(26)27/h3-4,11-12,14H,5-10H2,1-2H3,(H,26,27)(H,21,22,23)