1-[5-azanyl-6-(1,3-benzodioxol-5-ylmethylamino)pyrimidin-4-yl]piperidine-4-carboxylic acid

Systemtic Name: 1-[5-azanyl-6-(1,3-benzodioxol-5-ylmethylamino)pyrimidin-4-yl]piperidine-4-carboxylic acid Openeye Name: 1-[5-amino-6-(1,3-benzodioxol-5-ylmethylamino)pyrimidin-4-yl]piperidine-4-carboxylic acid CAS Name: 1-[5-amino-6-(1,3-benzodioxol-5-ylmethylamino)-4-pyrimidinyl]-4-piperidinecarboxylic acid IUPAC Name: 1-[5-amino-6-(1,3-benzodioxol-5-ylmethylamino)pyrimidin-4-yl]piperidine-4-carboxylic acid Traditional Name: 1-[5-amino-6-(piperonylamino)pyrimidin-4-yl]isonipecotic acid Formula: C18H21N5O4 MolecularWeight: 371.39044

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCC1C(=O)O)C2=C(C(=NC=N2)NCC3=CC4=C(C=C3)OCO4)N

Isomeric SMILES

C1CN(CCC1C(=O)O)C2=C(C(=NC=N2)NCC3=CC4=C(C=C3)OCO4)N

InChI

InChI=1S/C18H21N5O4/c19-15-16(20-8-11-1-2-13-14(7-11)27-10-26-13)21-9-22-17(15)23-5-3-12(4-6-23)18(24)25/h1-2,7,9,12H,3-6,8,10,19H2,(H,24,25)(H,20,21,22)