(E)-but-2-enedioic acid; N-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-2H-1,4-benzoxazin-3-amine

Systemtic Name: (E)-but-2-enedioic acid; N-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-2H-1,4-benzoxazin-3-amine Openeye Name: fumaric acid; N-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-2H-1,4-benzoxazin-3-amine CAS Name: (E)-2-butenedioic acid; N-[4-[4-(2-pyrimidinyl)-1-piperazinyl]butyl]-2H-1,4-benzoxazin-3-amine IUPAC Name: (E)-but-2-enedioic acid; N-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-2H-1,4-benzoxazin-3-amine Traditional Name: 2H-1,4-benzoxazin-3-yl-[4-[4-(2-pyrimidyl)piperazino]butyl]amine; fumaric acid Formula: C24H30N6O5 MolecularWeight: 482.5322

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCN1CCCCNC2=NC3=CC=CC=C3OC2)C4=NC=CC=N4.C(=CC(=O)O)C(=O)O

Isomeric SMILES

C1CN(CCN1CCCCNC2=NC3=CC=CC=C3OC2)C4=NC=CC=N4.C(=C/C(=O)O)\C(=O)O

InChI

InChI=1S/C20H26N6O.C4H4O4/c1-2-7-18-17(6-1)24-19(16-27-18)21-8-3-4-11-25-12-14-26(15-13-25)20-22-9-5-10-23-20;5-3(6)1-2-4(7)8/h1-2,5-7,9-10H,3-4,8,11-16H2,(H,21,24);1-2H,(H,5,6)(H,7,8)/b;2-1+