N4-(1,3-benzodioxol-5-ylmethyl)-6-quinolin-8-ylsulfanyl-pyrimidine-4,5-diamine

Systemtic Name: N4-(1,3-benzodioxol-5-ylmethyl)-6-quinolin-8-ylsulfanyl-pyrimidine-4,5-diamine Openeye Name: N4-(1,3-benzodioxol-5-ylmethyl)-6-(8-quinolylsulfanyl)pyrimidine-4,5-diamine CAS Name: N4-(1,3-benzodioxol-5-ylmethyl)-6-(8-quinolinylthio)pyrimidine-4,5-diamine IUPAC Name: 4-N-(1,3-benzodioxol-5-ylmethyl)-6-quinolin-8-ylsulfanylpyrimidine-4,5-diamine Traditional Name: [5-amino-6-(8-quinolylthio)pyrimidin-4-yl]-piperonyl-amine Formula: C21H17N5O2S MolecularWeight: 403.45698

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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

Isomeric SMILES

C1OC2=C(O1)C=C(C=C2)CNC3=C(C(=NC=N3)SC4=CC=CC5=C4N=CC=C5)N

InChI

InChI=1S/C21H17N5O2S/c22-18-20(24-10-13-6-7-15-16(9-13)28-12-27-15)25-11-26-21(18)29-17-5-1-3-14-4-2-8-23-19(14)17/h1-9,11H,10,12,22H2,(H,24,25,26)