N-(1,3-benzodioxol-5-ylmethyl)-6-(4-methylphenyl)sulfanyl-5-nitro-pyrimidin-4-amine

Systemtic Name: N-(1,3-benzodioxol-5-ylmethyl)-6-(4-methylphenyl)sulfanyl-5-nitro-pyrimidin-4-amine Openeye Name: N-(1,3-benzodioxol-5-ylmethyl)-5-nitro-6-(p-tolylsulfanyl)pyrimidin-4-amine CAS Name: N-(1,3-benzodioxol-5-ylmethyl)-6-[(4-methylphenyl)thio]-5-nitro-4-pyrimidinamine IUPAC Name: N-(1,3-benzodioxol-5-ylmethyl)-6-(4-methylphenyl)sulfanyl-5-nitropyrimidin-4-amine Traditional Name: [5-nitro-6-(p-tolylthio)pyrimidin-4-yl]-piperonyl-amine Formula: C19H16N4O4S MolecularWeight: 396.41974

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)SC2=NC=NC(=C2[N+](=O)[O-])NCC3=CC4=C(C=C3)OCO4

Isomeric SMILES

CC1=CC=C(C=C1)SC2=NC=NC(=C2[N+](=O)[O-])NCC3=CC4=C(C=C3)OCO4

InChI

InChI=1S/C19H16N4O4S/c1-12-2-5-14(6-3-12)28-19-17(23(24)25)18(21-10-22-19)20-9-13-4-7-15-16(8-13)27-11-26-15/h2-8,10H,9,11H2,1H3,(H,20,21,22)