3-[[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-phenyl-pyrimidin-2-yl]sulfanylmethyl]benzoic acid

Systemtic Name: 3-[[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-phenyl-pyrimidin-2-yl]sulfanylmethyl]benzoic acid Openeye Name: 3-[[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-phenyl-pyrimidin-2-yl]sulfanylmethyl]benzoic acid CAS Name: 3-[[[4-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]-6-phenyl-2-pyrimidinyl]thio]methyl]benzoic acid IUPAC Name: 3-[[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-phenylpyrimidin-2-yl]sulfanylmethyl]benzoic acid Traditional Name: 3-[[[4-phenyl-6-(4-piperonylpiperazino)pyrimidin-2-yl]thio]methyl]benzoic acid Formula: C30H28N4O4S MolecularWeight: 540.63272

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCN1CC2=CC3=C(C=C2)OCO3)C4=NC(=NC(=C4)C5=CC=CC=C5)SCC6=CC=CC(=C6)C(=O)O

Isomeric SMILES

C1CN(CCN1CC2=CC3=C(C=C2)OCO3)C4=NC(=NC(=C4)C5=CC=CC=C5)SCC6=CC=CC(=C6)C(=O)O

InChI

InChI=1S/C30H28N4O4S/c35-29(36)24-8-4-5-22(15-24)19-39-30-31-25(23-6-2-1-3-7-23)17-28(32-30)34-13-11-33(12-14-34)18-21-9-10-26-27(16-21)38-20-37-26/h1-10,15-17H,11-14,18-20H2,(H,35,36)