ethyl 4-[4-(1,3-benzodioxol-5-ylmethylamino)-5-[(4-bromophenyl)sulfonylamino]pyrimidin-2-yl]piperazine-1-carboxylate

Systemtic Name: ethyl 4-[4-(1,3-benzodioxol-5-ylmethylamino)-5-[(4-bromophenyl)sulfonylamino]pyrimidin-2-yl]piperazine-1-carboxylate Openeye Name: ethyl 4-[4-(1,3-benzodioxol-5-ylmethylamino)-5-[(4-bromophenyl)sulfonylamino]pyrimidin-2-yl]piperazine-1-carboxylate CAS Name: 4-[4-(1,3-benzodioxol-5-ylmethylamino)-5-[(4-bromophenyl)sulfonylamino]-2-pyrimidinyl]-1-piperazinecarboxylic acid ethyl ester IUPAC Name: ethyl 4-[4-(1,3-benzodioxol-5-ylmethylamino)-5-[(4-bromophenyl)sulfonylamino]pyrimidin-2-yl]piperazine-1-carboxylate Traditional Name: 4-[5-(brosylamino)-4-(piperonylamino)pyrimidin-2-yl]piperazine-1-carboxylic acid ethyl ester Formula: C25H27BrN6O6S MolecularWeight: 619.48748

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)N1CCN(CC1)C2=NC=C(C(=N2)NCC3=CC4=C(C=C3)OCO4)NS(=O)(=O)C5=CC=C(C=C5)Br

Isomeric SMILES

CCOC(=O)N1CCN(CC1)C2=NC=C(C(=N2)NCC3=CC4=C(C=C3)OCO4)NS(=O)(=O)C5=CC=C(C=C5)Br

InChI

InChI=1S/C25H27BrN6O6S/c1-2-36-25(33)32-11-9-31(10-12-32)24-28-15-20(30-39(34,35)19-6-4-18(26)5-7-19)23(29-24)27-14-17-3-8-21-22(13-17)38-16-37-21/h3-8,13,15,30H,2,9-12,14,16H2,1H3,(H,27,28,29)