ethyl 3-[[6-(1,3-benzodioxol-5-ylmethylamino)-5-nitro-pyrimidin-4-yl]-(furan-2-ylmethyl)amino]propanoate

Systemtic Name: ethyl 3-[[6-(1,3-benzodioxol-5-ylmethylamino)-5-nitro-pyrimidin-4-yl]-(furan-2-ylmethyl)amino]propanoate Openeye Name: ethyl 3-[[6-(1,3-benzodioxol-5-ylmethylamino)-5-nitro-pyrimidin-4-yl]-(2-furylmethyl)amino]propanoate CAS Name: 3-[[6-(1,3-benzodioxol-5-ylmethylamino)-5-nitro-4-pyrimidinyl]-(2-furanylmethyl)amino]propanoic acid ethyl ester IUPAC Name: ethyl 3-[[6-(1,3-benzodioxol-5-ylmethylamino)-5-nitropyrimidin-4-yl]-(furan-2-ylmethyl)amino]propanoate Traditional Name: 3-[2-furfuryl-[5-nitro-6-(piperonylamino)pyrimidin-4-yl]amino]propionic acid ethyl ester Formula: C22H23N5O7 MolecularWeight: 469.44732

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)CCN(CC1=CC=CO1)C2=NC=NC(=C2[N+](=O)[O-])NCC3=CC4=C(C=C3)OCO4

Isomeric SMILES

CCOC(=O)CCN(CC1=CC=CO1)C2=NC=NC(=C2[N+](=O)[O-])NCC3=CC4=C(C=C3)OCO4

InChI

InChI=1S/C22H23N5O7/c1-2-31-19(28)7-8-26(12-16-4-3-9-32-16)22-20(27(29)30)21(24-13-25-22)23-11-15-5-6-17-18(10-15)34-14-33-17/h3-6,9-10,13H,2,7-8,11-12,14H2,1H3,(H,23,24,25)