[6-(3-azanylpiperidin-1-yl)-3-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]methyl benzoate; benzenecarbonitrile

Systemtic Name: [6-(3-azanylpiperidin-1-yl)-3-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]methyl benzoate; benzenecarbonitrile Openeye Name: [6-(3-amino-1-piperidyl)-3-methyl-2,4-dioxo-pyrimidin-1-yl]methyl benzoate; benzonitrile CAS Name: benzoic acid [6-(3-amino-1-piperidinyl)-3-methyl-2,4-dioxo-1-pyrimidinyl]methyl ester; benzonitrile IUPAC Name: [6-(3-aminopiperidin-1-yl)-3-methyl-2,4-dioxopyrimidin-1-yl]methyl benzoate; benzonitrile Traditional Name: benzoic acid [6-(3-aminopiperidino)-2,4-diketo-3-methyl-pyrimidin-1-yl]methyl ester; benzonitrile Formula: C25H27N5O4 MolecularWeight: 461.51298

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Descriptors Computed from Structure

Canonical SMILES:

CN1C(=O)C=C(N(C1=O)COC(=O)C2=CC=CC=C2)N3CCCC(C3)N.C1=CC=C(C=C1)C#N

Isomeric SMILES

CN1C(=O)C=C(N(C1=O)COC(=O)C2=CC=CC=C2)N3CCCC(C3)N.C1=CC=C(C=C1)C#N

InChI

InChI=1S/C18H22N4O4.C7H5N/c1-20-16(23)10-15(21-9-5-8-14(19)11-21)22(18(20)25)12-26-17(24)13-6-3-2-4-7-13;8-6-7-4-2-1-3-5-7/h2-4,6-7,10,14H,5,8-9,11-12,19H2,1H3;1-5H