2-[5-cyano-1,2-dimethyl-6-oxidanylidene-4-(pyridin-3-ylmethylamino)pyrimidin-1-ium-1-yl]ethanoic acid

Systemtic Name: 2-[5-cyano-1,2-dimethyl-6-oxidanylidene-4-(pyridin-3-ylmethylamino)pyrimidin-1-ium-1-yl]ethanoic acid Openeye Name: 2-[5-cyano-1,2-dimethyl-6-oxo-4-(3-pyridylmethylamino)pyrimidin-1-ium-1-yl]acetic acid CAS Name: 2-[5-cyano-1,2-dimethyl-6-oxo-4-(3-pyridinylmethylamino)-1-pyrimidin-1-iumyl]acetic acid IUPAC Name: 2-[5-cyano-1,2-dimethyl-6-oxo-4-(pyridin-3-ylmethylamino)pyrimidin-1-ium-1-yl]acetic acid Traditional Name: 2-[5-cyano-6-keto-1,2-dimethyl-4-(3-pyridylmethylamino)pyrimidin-1-ium-1-yl]acetic acid Formula: C15H16N5O3+ MolecularWeight: 314.31924

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Descriptors Computed from Structure

Canonical SMILES:

CC1=NC(=C(C(=O)[N+]1(C)CC(=O)O)C#N)NCC2=CN=CC=C2

Isomeric SMILES

CC1=NC(=C(C(=O)[N+]1(C)CC(=O)O)C#N)NCC2=CN=CC=C2

InChI

InChI=1S/C15H15N5O3/c1-10-19-14(18-8-11-4-3-5-17-7-11)12(6-16)15(23)20(10,2)9-13(21)22/h3-5,7H,8-9H2,1-2H3,(H-,18,21,22,23)/p+1