ethyl 4-[6-[(4-butylphenyl)amino]-5-nitro-pyrimidin-4-yl]piperazine-1-carboxylate

Systemtic Name: ethyl 4-[6-[(4-butylphenyl)amino]-5-nitro-pyrimidin-4-yl]piperazine-1-carboxylate Openeye Name: ethyl 4-[6-(4-butylanilino)-5-nitro-pyrimidin-4-yl]piperazine-1-carboxylate CAS Name: 4-[6-(4-butylanilino)-5-nitro-4-pyrimidinyl]-1-piperazinecarboxylic acid ethyl ester IUPAC Name: ethyl 4-[6-(4-butylanilino)-5-nitropyrimidin-4-yl]piperazine-1-carboxylate Traditional Name: 4-[6-(4-butylanilino)-5-nitro-pyrimidin-4-yl]piperazine-1-carboxylic acid ethyl ester Formula: C21H28N6O4 MolecularWeight: 428.48482

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC1=CC=C(C=C1)NC2=NC=NC(=C2[N+](=O)[O-])N3CCN(CC3)C(=O)OCC

Isomeric SMILES

CCCCC1=CC=C(C=C1)NC2=NC=NC(=C2[N+](=O)[O-])N3CCN(CC3)C(=O)OCC

InChI

InChI=1S/C21H28N6O4/c1-3-5-6-16-7-9-17(10-8-16)24-19-18(27(29)30)20(23-15-22-19)25-11-13-26(14-12-25)21(28)31-4-2/h7-10,15H,3-6,11-14H2,1-2H3,(H,22,23,24)