4-(1,3-benzodioxol-5-ylmethylamino)-2-methylsulfanyl-pyrimidine-5-carboxylic acid

Systemtic Name: 4-(1,3-benzodioxol-5-ylmethylamino)-2-methylsulfanyl-pyrimidine-5-carboxylic acid Openeye Name: 4-(1,3-benzodioxol-5-ylmethylamino)-2-methylsulfanyl-pyrimidine-5-carboxylic acid CAS Name: 4-(1,3-benzodioxol-5-ylmethylamino)-2-(methylthio)-5-pyrimidinecarboxylic acid IUPAC Name: 4-(1,3-benzodioxol-5-ylmethylamino)-2-methylsulfanylpyrimidine-5-carboxylic acid Traditional Name: 2-(methylthio)-4-(piperonylamino)pyrimidine-5-carboxylic acid Formula: C14H13N3O4S MolecularWeight: 319.33572

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Descriptors Computed from Structure

Canonical SMILES:

CSC1=NC=C(C(=N1)NCC2=CC3=C(C=C2)OCO3)C(=O)O

Isomeric SMILES

CSC1=NC=C(C(=N1)NCC2=CC3=C(C=C2)OCO3)C(=O)O

InChI

InChI=1S/C14H13N3O4S/c1-22-14-16-6-9(13(18)19)12(17-14)15-5-8-2-3-10-11(4-8)21-7-20-10/h2-4,6H,5,7H2,1H3,(H,18,19)(H,15,16,17)