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

Systemtic Name: 1-[5-azanyl-6-(1,3-benzodioxol-5-ylamino)pyrimidin-4-yl]piperidine-4-carboxylic acid Openeye Name: 1-[5-amino-6-(1,3-benzodioxol-5-ylamino)pyrimidin-4-yl]piperidine-4-carboxylic acid CAS Name: 1-[5-amino-6-(1,3-benzodioxol-5-ylamino)-4-pyrimidinyl]-4-piperidinecarboxylic acid IUPAC Name: 1-[5-amino-6-(1,3-benzodioxol-5-ylamino)pyrimidin-4-yl]piperidine-4-carboxylic acid Traditional Name: 1-[5-amino-6-(1,3-benzodioxol-5-ylamino)pyrimidin-4-yl]isonipecotic acid Formula: C17H19N5O4 MolecularWeight: 357.36386

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCC1C(=O)O)C2=C(C(=NC=N2)NC3=CC4=C(C=C3)OCO4)N

Isomeric SMILES

C1CN(CCC1C(=O)O)C2=C(C(=NC=N2)NC3=CC4=C(C=C3)OCO4)N

InChI

InChI=1S/C17H19N5O4/c18-14-15(21-11-1-2-12-13(7-11)26-9-25-12)19-8-20-16(14)22-5-3-10(4-6-22)17(23)24/h1-2,7-8,10H,3-6,9,18H2,(H,23,24)(H,19,20,21)