2-[4-(1,3-benzodioxol-5-ylmethylamino)-6-phenyl-pyrimidin-2-yl]sulfanylethanenitrile

Systemtic Name: 2-[4-(1,3-benzodioxol-5-ylmethylamino)-6-phenyl-pyrimidin-2-yl]sulfanylethanenitrile Openeye Name: 2-[4-(1,3-benzodioxol-5-ylmethylamino)-6-phenyl-pyrimidin-2-yl]sulfanylacetonitrile CAS Name: 2-[[4-(1,3-benzodioxol-5-ylmethylamino)-6-phenyl-2-pyrimidinyl]thio]acetonitrile IUPAC Name: 2-[4-(1,3-benzodioxol-5-ylmethylamino)-6-phenylpyrimidin-2-yl]sulfanylacetonitrile Traditional Name: 2-[[4-phenyl-6-(piperonylamino)pyrimidin-2-yl]thio]acetonitrile Formula: C20H16N4O2S MolecularWeight: 376.43164

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Descriptors Computed from Structure

Canonical SMILES:

C1OC2=C(O1)C=C(C=C2)CNC3=NC(=NC(=C3)C4=CC=CC=C4)SCC#N

Isomeric SMILES

C1OC2=C(O1)C=C(C=C2)CNC3=NC(=NC(=C3)C4=CC=CC=C4)SCC#N

InChI

InChI=1S/C20H16N4O2S/c21-8-9-27-20-23-16(15-4-2-1-3-5-15)11-19(24-20)22-12-14-6-7-17-18(10-14)26-13-25-17/h1-7,10-11H,9,12-13H2,(H,22,23,24)