ethyl (4R)-6-(azepan-1-ium-1-ylmethyl)-4-(1,3-benzodioxol-5-yl)-2-oxidanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate

Systemtic Name: ethyl (4R)-6-(azepan-1-ium-1-ylmethyl)-4-(1,3-benzodioxol-5-yl)-2-oxidanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate Openeye Name: ethyl (4R)-6-(azepan-1-ium-1-ylmethyl)-4-(1,3-benzodioxol-5-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate CAS Name: (4R)-6-(1-azepan-1-iumylmethyl)-4-(1,3-benzodioxol-5-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylic acid ethyl ester IUPAC Name: ethyl (4R)-6-(azepan-1-ium-1-ylmethyl)-4-(1,3-benzodioxol-5-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate Traditional Name: (4R)-6-(azepan-1-ium-1-ylmethyl)-4-(1,3-benzodioxol-5-yl)-2-keto-3,4-dihydro-1H-pyrimidine-5-carboxylic acid ethyl ester Formula: C21H28N3O5+ MolecularWeight: 402.46412

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C(NC(=O)NC1C2=CC3=C(C=C2)OCO3)C[NH+]4CCCCCC4

Isomeric SMILES

CCOC(=O)C1=C(NC(=O)N[C@@H]1C2=CC3=C(C=C2)OCO3)C[NH+]4CCCCCC4

InChI

InChI=1S/C21H27N3O5/c1-2-27-20(25)18-15(12-24-9-5-3-4-6-10-24)22-21(26)23-19(18)14-7-8-16-17(11-14)29-13-28-16/h7-8,11,19H,2-6,9-10,12-13H2,1H3,(H2,22,23,26)/p+1/t19-/m1/s1