ethyl (4S)-6-(azepan-1-ium-1-ylmethyl)-4-(4-chlorophenyl)-2-oxidanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate

Systemtic Name: ethyl (4S)-6-(azepan-1-ium-1-ylmethyl)-4-(4-chlorophenyl)-2-oxidanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate Openeye Name: ethyl (4S)-6-(azepan-1-ium-1-ylmethyl)-4-(4-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate CAS Name: (4S)-6-(1-azepan-1-iumylmethyl)-4-(4-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylic acid ethyl ester IUPAC Name: ethyl (4S)-6-(azepan-1-ium-1-ylmethyl)-4-(4-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate Traditional Name: (4S)-6-(azepan-1-ium-1-ylmethyl)-4-(4-chlorophenyl)-2-keto-3,4-dihydro-1H-pyrimidine-5-carboxylic acid ethyl ester Formula: C20H27ClN3O3+ MolecularWeight: 392.89968

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C(NC(=O)NC1C2=CC=C(C=C2)Cl)C[NH+]3CCCCCC3

Isomeric SMILES

CCOC(=O)C1=C(NC(=O)N[C@H]1C2=CC=C(C=C2)Cl)C[NH+]3CCCCCC3

InChI

InChI=1S/C20H26ClN3O3/c1-2-27-19(25)17-16(13-24-11-5-3-4-6-12-24)22-20(26)23-18(17)14-7-9-15(21)10-8-14/h7-10,18H,2-6,11-13H2,1H3,(H2,22,23,26)/p+1/t18-/m0/s1