N-(1,3-benzodioxol-5-ylmethyl)-5-nitro-6-quinolin-8-ylsulfanyl-pyrimidin-4-amine

Systemtic Name: N-(1,3-benzodioxol-5-ylmethyl)-5-nitro-6-quinolin-8-ylsulfanyl-pyrimidin-4-amine Openeye Name: N-(1,3-benzodioxol-5-ylmethyl)-5-nitro-6-(8-quinolylsulfanyl)pyrimidin-4-amine CAS Name: N-(1,3-benzodioxol-5-ylmethyl)-5-nitro-6-(8-quinolinylthio)-4-pyrimidinamine IUPAC Name: N-(1,3-benzodioxol-5-ylmethyl)-5-nitro-6-quinolin-8-ylsulfanylpyrimidin-4-amine Traditional Name: [5-nitro-6-(8-quinolylthio)pyrimidin-4-yl]-piperonyl-amine Formula: C21H15N5O4S MolecularWeight: 433.4399

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Descriptors Computed from Structure

Canonical SMILES:

C1OC2=C(O1)C=C(C=C2)CNC3=C(C(=NC=N3)SC4=CC=CC5=C4N=CC=C5)[N+](=O)[O-]

Isomeric SMILES

C1OC2=C(O1)C=C(C=C2)CNC3=C(C(=NC=N3)SC4=CC=CC5=C4N=CC=C5)[N+](=O)[O-]

InChI

InChI=1S/C21H15N5O4S/c27-26(28)19-20(23-10-13-6-7-15-16(9-13)30-12-29-15)24-11-25-21(19)31-17-5-1-3-14-4-2-8-22-18(14)17/h1-9,11H,10,12H2,(H,23,24,25)