5-[2-(azepan-1-yl)-2-oxidanylidene-ethyl]sulfanyl-1,3-dimethyl-7-phenyl-pyrimido[4,5-d]pyrimidine-2,4-dione

Systemtic Name: 5-[2-(azepan-1-yl)-2-oxidanylidene-ethyl]sulfanyl-1,3-dimethyl-7-phenyl-pyrimido[4,5-d]pyrimidine-2,4-dione Openeye Name: 5-[2-(azepan-1-yl)-2-oxo-ethyl]sulfanyl-1,3-dimethyl-7-phenyl-pyrimido[4,5-d]pyrimidine-2,4-dione CAS Name: 5-[[2-(1-azepanyl)-2-oxoethyl]thio]-1,3-dimethyl-7-phenylpyrimido[4,5-d]pyrimidine-2,4-dione IUPAC Name: 5-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-1,3-dimethyl-7-phenylpyrimido[4,5-d]pyrimidine-2,4-dione Traditional Name: 5-[[2-(azepan-1-yl)-2-keto-ethyl]thio]-1,3-dimethyl-7-phenyl-pyrimido[4,5-d]pyrimidine-2,4-quinone Formula: C22H25N5O3S MolecularWeight: 439.5306

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=NC(=N2)C3=CC=CC=C3)SCC(=O)N4CCCCCC4)C(=O)N(C1=O)C

Isomeric SMILES

CN1C2=C(C(=NC(=N2)C3=CC=CC=C3)SCC(=O)N4CCCCCC4)C(=O)N(C1=O)C

InChI

InChI=1S/C22H25N5O3S/c1-25-19-17(21(29)26(2)22(25)30)20(24-18(23-19)15-10-6-5-7-11-15)31-14-16(28)27-12-8-3-4-9-13-27/h5-7,10-11H,3-4,8-9,12-14H2,1-2H3