1-[6-[4-(2,3-dimethylphenyl)piperazin-1-yl]-5-nitro-pyrimidin-4-yl]azepane

Systemtic Name: 1-[6-[4-(2,3-dimethylphenyl)piperazin-1-yl]-5-nitro-pyrimidin-4-yl]azepane Openeye Name: 1-[6-[4-(2,3-dimethylphenyl)piperazin-1-yl]-5-nitro-pyrimidin-4-yl]azepane CAS Name: 1-[6-[4-(2,3-dimethylphenyl)-1-piperazinyl]-5-nitro-4-pyrimidinyl]azepane IUPAC Name: 1-[6-[4-(2,3-dimethylphenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]azepane Traditional Name: 1-[6-[4-(2,3-dimethylphenyl)piperazino]-5-nitro-pyrimidin-4-yl]azepane Formula: C22H30N6O2 MolecularWeight: 410.5126

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(=CC=C1)N2CCN(CC2)C3=NC=NC(=C3[N+](=O)[O-])N4CCCCCC4)C

Isomeric SMILES

CC1=C(C(=CC=C1)N2CCN(CC2)C3=NC=NC(=C3[N+](=O)[O-])N4CCCCCC4)C

InChI

InChI=1S/C22H30N6O2/c1-17-8-7-9-19(18(17)2)25-12-14-27(15-13-25)22-20(28(29)30)21(23-16-24-22)26-10-5-3-4-6-11-26/h7-9,16H,3-6,10-15H2,1-2H3