butane; methanesulfonate; 2-[[(2-pyridin-2-ylpyrimidin-4-yl)amino]methylidene]propanedioate

Systemtic Name: butane; methanesulfonate; 2-[[(2-pyridin-2-ylpyrimidin-4-yl)amino]methylidene]propanedioate Openeye Name: butane; methanesulfonate; 2-[[[2-(2-pyridyl)pyrimidin-4-yl]amino]methylene]propanedioate CAS Name: butane; methanesulfonate; 2-[[[2-(2-pyridinyl)-4-pyrimidinyl]amino]methylidene]propanedioate IUPAC Name: butane; methanesulfonate; 2-[[(2-pyridin-2-ylpyrimidin-4-yl)amino]methylidene]propanedioate Traditional Name: n-butane; 2-[[[2-(2-pyridyl)pyrimidin-4-yl]amino]methylene]malonate; mesylate Formula: C18H21N4O7S-3 MolecularWeight: 437.44694

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Descriptors Computed from Structure

Canonical SMILES:

CCCC.CS(=O)(=O)[O-].C1=CC=NC(=C1)C2=NC=CC(=N2)NC=C(C(=O)[O-])C(=O)[O-]

Isomeric SMILES

CCCC.CS(=O)(=O)[O-].C1=CC=NC(=C1)C2=NC=CC(=N2)NC=C(C(=O)[O-])C(=O)[O-]

InChI

InChI=1S/C13H10N4O4.C4H10.CH4O3S/c18-12(19)8(13(20)21)7-16-10-4-6-15-11(17-10)9-3-1-2-5-14-9;1-3-4-2;1-5(2,3)4/h1-7H,(H,18,19)(H,20,21)(H,15,16,17);3-4H2,1-2H3;1H3,(H,2,3,4)/p-3