diethyl 2-[[(2-pyridin-2-ylpyrimidin-4-yl)amino]methylidene]propanedioate; methanesulfonic acid

Systemtic Name: diethyl 2-[[(2-pyridin-2-ylpyrimidin-4-yl)amino]methylidene]propanedioate; methanesulfonic acid Openeye Name: diethyl 2-[[[2-(2-pyridyl)pyrimidin-4-yl]amino]methylene]propanedioate; methanesulfonic acid CAS Name: methanesulfonic acid; 2-[[[2-(2-pyridinyl)-4-pyrimidinyl]amino]methylidene]propanedioic acid diethyl ester IUPAC Name: diethyl 2-[[(2-pyridin-2-ylpyrimidin-4-yl)amino]methylidene]propanedioate; methanesulfonic acid Traditional Name: mesylic acid; 2-[[[2-(2-pyridyl)pyrimidin-4-yl]amino]methylene]malonic acid diethyl ester Formula: C18H22N4O7S MolecularWeight: 438.45488

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C(=CNC1=NC(=NC=C1)C2=CC=CC=N2)C(=O)OCC.CS(=O)(=O)O

Isomeric SMILES

CCOC(=O)C(=CNC1=NC(=NC=C1)C2=CC=CC=N2)C(=O)OCC.CS(=O)(=O)O

InChI

InChI=1S/C17H18N4O4.CH4O3S/c1-3-24-16(22)12(17(23)25-4-2)11-20-14-8-10-19-15(21-14)13-7-5-6-9-18-13;1-5(2,3)4/h5-11H,3-4H2,1-2H3,(H,19,20,21);1H3,(H,2,3,4)