tert-butyl 4-(4-methyl-6-phenylazanyl-pyrimidin-2-yl)-1,4-diazepane-1-carboxylate

Systemtic Name: tert-butyl 4-(4-methyl-6-phenylazanyl-pyrimidin-2-yl)-1,4-diazepane-1-carboxylate Openeye Name: tert-butyl 4-(4-anilino-6-methyl-pyrimidin-2-yl)-1,4-diazepane-1-carboxylate CAS Name: 4-(4-anilino-6-methyl-2-pyrimidinyl)-1,4-diazepane-1-carboxylic acid tert-butyl ester IUPAC Name: tert-butyl 4-(4-anilino-6-methylpyrimidin-2-yl)-1,4-diazepane-1-carboxylate Traditional Name: 4-(4-anilino-6-methyl-pyrimidin-2-yl)-1,4-diazepane-1-carboxylic acid tert-butyl ester Formula: C21H29N5O2 MolecularWeight: 383.48726

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=NC(=N1)N2CCCN(CC2)C(=O)OC(C)(C)C)NC3=CC=CC=C3

Isomeric SMILES

CC1=CC(=NC(=N1)N2CCCN(CC2)C(=O)OC(C)(C)C)NC3=CC=CC=C3

InChI

InChI=1S/C21H29N5O2/c1-16-15-18(23-17-9-6-5-7-10-17)24-19(22-16)25-11-8-12-26(14-13-25)20(27)28-21(2,3)4/h5-7,9-10,15H,8,11-14H2,1-4H3,(H,22,23,24)