(E)-but-2-enedioic acid; 4-(4-fluoranylnaphthalen-1-yl)-2-piperazin-1-yl-6-propan-2-yl-pyrimidine

Systemtic Name: (E)-but-2-enedioic acid; 4-(4-fluoranylnaphthalen-1-yl)-2-piperazin-1-yl-6-propan-2-yl-pyrimidine Openeye Name: 4-(4-fluoro-1-naphthyl)-6-isopropyl-2-piperazin-1-yl-pyrimidine; fumaric acid CAS Name: (E)-2-butenedioic acid; 4-(4-fluoro-1-naphthalenyl)-2-(1-piperazinyl)-6-propan-2-ylpyrimidine IUPAC Name: (E)-but-2-enedioic acid; 4-(4-fluoronaphthalen-1-yl)-2-piperazin-1-yl-6-propan-2-ylpyrimidine Traditional Name: 4-(4-fluoro-1-naphthyl)-6-isopropyl-2-piperazino-pyrimidine; fumaric acid Formula: C25H27FN4O4 MolecularWeight: 466.504683

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(C)C1=NC(=NC(=C1)C2=CC=C(C3=CC=CC=C32)F)N4CCNCC4.C(=CC(=O)O)C(=O)O

Isomeric SMILES

CC(C)C1=NC(=NC(=C1)C2=CC=C(C3=CC=CC=C32)F)N4CCNCC4.C(=C/C(=O)O)\C(=O)O

InChI

InChI=1S/C21H23FN4.C4H4O4/c1-14(2)19-13-20(25-21(24-19)26-11-9-23-10-12-26)17-7-8-18(22)16-6-4-3-5-15(16)17;5-3(6)1-2-4(7)8/h3-8,13-14,23H,9-12H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+