tert-butyl 3-[(2E)-4-azanyl-2-(4-bromanyl-6-oxidanylidene-cyclohexa-2,4-dien-1-ylidene)-5-cyano-1H-pyrimidin-6-yl]piperidine-1-carboxylate

Systemtic Name: tert-butyl 3-[(2E)-4-azanyl-2-(4-bromanyl-6-oxidanylidene-cyclohexa-2,4-dien-1-ylidene)-5-cyano-1H-pyrimidin-6-yl]piperidine-1-carboxylate Openeye Name: tert-butyl 3-[(2E)-4-amino-2-(4-bromo-6-oxo-cyclohexa-2,4-dien-1-ylidene)-5-cyano-1H-pyrimidin-6-yl]piperidine-1-carboxylate CAS Name: 3-[(2E)-4-amino-2-(4-bromo-6-oxo-1-cyclohexa-2,4-dienylidene)-5-cyano-1H-pyrimidin-6-yl]-1-piperidinecarboxylic acid tert-butyl ester IUPAC Name: tert-butyl 3-[(2E)-4-amino-2-(4-bromo-6-oxocyclohexa-2,4-dien-1-ylidene)-5-cyano-1H-pyrimidin-6-yl]piperidine-1-carboxylate Traditional Name: 3-[(2E)-4-amino-2-(4-bromo-6-keto-cyclohexa-2,4-dien-1-ylidene)-5-cyano-1H-pyrimidin-6-yl]piperidine-1-carboxylic acid tert-butyl ester Formula: C21H24BrN5O3 MolecularWeight: 474.35096

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)OC(=O)N1CCCC(C1)C2=C(C(=NC(=C3C=CC(=CC3=O)Br)N2)N)C#N

Isomeric SMILES

CC(C)(C)OC(=O)N1CCCC(C1)C2=C(C(=N/C(=C/3\C=CC(=CC3=O)Br)/N2)N)C#N

InChI

InChI=1S/C21H24BrN5O3/c1-21(2,3)30-20(29)27-8-4-5-12(11-27)17-15(10-23)18(24)26-19(25-17)14-7-6-13(22)9-16(14)28/h6-7,9,12,25H,4-5,8,11H2,1-3H3,(H2,24,26)/b19-14+