2-[4-(1,3-benzodioxol-5-ylmethylamino)-6-chloranyl-pyrimidin-2-yl]sulfanylethanoic acid

Systemtic Name: 2-[4-(1,3-benzodioxol-5-ylmethylamino)-6-chloranyl-pyrimidin-2-yl]sulfanylethanoic acid Openeye Name: 2-[4-(1,3-benzodioxol-5-ylmethylamino)-6-chloro-pyrimidin-2-yl]sulfanylacetic acid CAS Name: 2-[[4-(1,3-benzodioxol-5-ylmethylamino)-6-chloro-2-pyrimidinyl]thio]acetic acid IUPAC Name: 2-[4-(1,3-benzodioxol-5-ylmethylamino)-6-chloropyrimidin-2-yl]sulfanylacetic acid Traditional Name: 2-[[4-chloro-6-(piperonylamino)pyrimidin-2-yl]thio]acetic acid Formula: C14H12ClN3O4S MolecularWeight: 353.78078

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Descriptors Computed from Structure

Canonical SMILES:

C1OC2=C(O1)C=C(C=C2)CNC3=CC(=NC(=N3)SCC(=O)O)Cl

Isomeric SMILES

C1OC2=C(O1)C=C(C=C2)CNC3=CC(=NC(=N3)SCC(=O)O)Cl

InChI

InChI=1S/C14H12ClN3O4S/c15-11-4-12(18-14(17-11)23-6-13(19)20)16-5-8-1-2-9-10(3-8)22-7-21-9/h1-4H,5-7H2,(H,19,20)(H,16,17,18)