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

Systemtic Name: ethyl (4S)-6-(azepan-1-ium-1-ylmethyl)-4-(4-methoxyphenyl)-2-oxidanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate Openeye Name: ethyl (4S)-6-(azepan-1-ium-1-ylmethyl)-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate CAS Name: (4S)-6-(1-azepan-1-iumylmethyl)-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylic acid ethyl ester IUPAC Name: ethyl (4S)-6-(azepan-1-ium-1-ylmethyl)-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate Traditional Name: (4S)-6-(azepan-1-ium-1-ylmethyl)-2-keto-4-(4-methoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylic acid ethyl ester Formula: C21H30N3O4+ MolecularWeight: 388.4806

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H29N3O4/c1-3-28-20(25)18-17(14-24-12-6-4-5-7-13-24)22-21(26)23-19(18)15-8-10-16(27-2)11-9-15/h8-11,19H,3-7,12-14H2,1-2H3,(H2,22,23,26)/p+1/t19-/m0/s1