2-methylpropyl 4-[[6-[(4-butylphenyl)amino]-5-nitro-pyrimidin-4-yl]amino]benzoate

Systemtic Name: 2-methylpropyl 4-[[6-[(4-butylphenyl)amino]-5-nitro-pyrimidin-4-yl]amino]benzoate Openeye Name: isobutyl 4-[[6-(4-butylanilino)-5-nitro-pyrimidin-4-yl]amino]benzoate CAS Name: 4-[[6-(4-butylanilino)-5-nitro-4-pyrimidinyl]amino]benzoic acid 2-methylpropyl ester IUPAC Name: 2-methylpropyl 4-[[6-(4-butylanilino)-5-nitropyrimidin-4-yl]amino]benzoate Traditional Name: 4-[[6-(4-butylanilino)-5-nitro-pyrimidin-4-yl]amino]benzoic acid isobutyl ester Formula: C25H29N5O4 MolecularWeight: 463.52886

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC1=CC=C(C=C1)NC2=NC=NC(=C2[N+](=O)[O-])NC3=CC=C(C=C3)C(=O)OCC(C)C

Isomeric SMILES

CCCCC1=CC=C(C=C1)NC2=NC=NC(=C2[N+](=O)[O-])NC3=CC=C(C=C3)C(=O)OCC(C)C

InChI

InChI=1S/C25H29N5O4/c1-4-5-6-18-7-11-20(12-8-18)28-23-22(30(32)33)24(27-16-26-23)29-21-13-9-19(10-14-21)25(31)34-15-17(2)3/h7-14,16-17H,4-6,15H2,1-3H3,(H2,26,27,28,29)