[4-[6-(3-ethynylphenoxy)-5-nitro-pyrimidin-4-yl]piperazin-1-yl]-(furan-2-yl)methanone

Systemtic Name: [4-[6-(3-ethynylphenoxy)-5-nitro-pyrimidin-4-yl]piperazin-1-yl]-(furan-2-yl)methanone Openeye Name: [4-[6-(3-ethynylphenoxy)-5-nitro-pyrimidin-4-yl]piperazin-1-yl]-(2-furyl)methanone CAS Name: [4-[6-(3-ethynylphenoxy)-5-nitro-4-pyrimidinyl]-1-piperazinyl]-(2-furanyl)methanone IUPAC Name: [4-[6-(3-ethynylphenoxy)-5-nitropyrimidin-4-yl]piperazin-1-yl]-(furan-2-yl)methanone Traditional Name: [4-[6-(3-ethynylphenoxy)-5-nitro-pyrimidin-4-yl]piperazino]-(2-furyl)methanone Formula: C21H17N5O5 MolecularWeight: 419.39018

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C#CC1=CC(=CC=C1)OC2=NC=NC(=C2[N+](=O)[O-])N3CCN(CC3)C(=O)C4=CC=CO4

Isomeric SMILES

C#CC1=CC(=CC=C1)OC2=NC=NC(=C2[N+](=O)[O-])N3CCN(CC3)C(=O)C4=CC=CO4

InChI

InChI=1S/C21H17N5O5/c1-2-15-5-3-6-16(13-15)31-20-18(26(28)29)19(22-14-23-20)24-8-10-25(11-9-24)21(27)17-7-4-12-30-17/h1,3-7,12-14H,8-11H2