(E)-but-2-enedioic acid; N-[5-(4-pyrimidin-2-ylpiperazin-1-yl)pentyl]-2H-1,4-benzoxazin-3-amine

Systemtic Name: (E)-but-2-enedioic acid; N-[5-(4-pyrimidin-2-ylpiperazin-1-yl)pentyl]-2H-1,4-benzoxazin-3-amine Openeye Name: fumaric acid; N-[5-(4-pyrimidin-2-ylpiperazin-1-yl)pentyl]-2H-1,4-benzoxazin-3-amine CAS Name: (E)-2-butenedioic acid; N-[5-[4-(2-pyrimidinyl)-1-piperazinyl]pentyl]-2H-1,4-benzoxazin-3-amine IUPAC Name: (E)-but-2-enedioic acid; N-[5-(4-pyrimidin-2-ylpiperazin-1-yl)pentyl]-2H-1,4-benzoxazin-3-amine Traditional Name: 2H-1,4-benzoxazin-3-yl-[5-[4-(2-pyrimidyl)piperazino]pentyl]amine; fumaric acid Formula: C25H32N6O5 MolecularWeight: 496.55878

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCN1CCCCCNC2=NC3=CC=CC=C3OC2)C4=NC=CC=N4.C(=CC(=O)O)C(=O)O

Isomeric SMILES

C1CN(CCN1CCCCCNC2=NC3=CC=CC=C3OC2)C4=NC=CC=N4.C(=C/C(=O)O)\C(=O)O

InChI

InChI=1S/C21H28N6O.C4H4O4/c1(4-9-22-20-17-28-19-8-3-2-7-18(19)25-20)5-12-26-13-15-27(16-14-26)21-23-10-6-11-24-21;5-3(6)1-2-4(7)8/h2-3,6-8,10-11H,1,4-5,9,12-17H2,(H,22,25);1-2H,(H,5,6)(H,7,8)/b;2-1+