(E)-but-2-enedioic acid; 4-ethoxy-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2-methyl-pyrimidine-5-carboxamide

Systemtic Name: (E)-but-2-enedioic acid; 4-ethoxy-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2-methyl-pyrimidine-5-carboxamide Openeye Name: 4-ethoxy-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2-methyl-pyrimidine-5-carboxamide; fumaric acid CAS Name: (E)-2-butenedioic acid; 4-ethoxy-N-[[(2S)-1-ethyl-2-pyrrolidinyl]methyl]-2-methyl-5-pyrimidinecarboxamide IUPAC Name: (E)-but-2-enedioic acid; 4-ethoxy-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2-methylpyrimidine-5-carboxamide Traditional Name: 4-ethoxy-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2-methyl-pyrimidine-5-carboxamide; fumaric acid Formula: C42H60N8O16 MolecularWeight: 932.9698

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Descriptors Computed from Structure

Canonical SMILES:

CCN1CCCC1CNC(=O)C2=CN=C(N=C2OCC)C.CCN1CCCC1CNC(=O)C2=CN=C(N=C2OCC)C.C(=CC(=O)O)C(=O)O.C(=CC(=O)O)C(=O)O.C(=CC(=O)O)C(=O)O

Isomeric SMILES

CCN1[C@@H](CCC1)CNC(=O)C2=CN=C(N=C2OCC)C.CCN1[C@@H](CCC1)CNC(=O)C2=CN=C(N=C2OCC)C.C(=C/C(=O)O)\C(=O)O.C(=C/C(=O)O)\C(=O)O.C(=C/C(=O)O)\C(=O)O

InChI

InChI=1S/2C15H24N4O2.3C4H4O4/c2*1-4-19-8-6-7-12(19)9-17-14(20)13-10-16-11(3)18-15(13)21-5-2;3*5-3(6)1-2-4(7)8/h2*10,12H,4-9H2,1-3H3,(H,17,20);3*1-2H,(H,5,6)(H,7,8)/b;;3*2-1+/t2*12-;;;/m00.../s1