5-methyl-2-[3-[(3-oxidanylidene-1,4-diazepan-1-ium-1-yl)methyl]phenyl]-6-(trifluoromethyl)pyrimidin-4-olate

Systemtic Name: 5-methyl-2-[3-[(3-oxidanylidene-1,4-diazepan-1-ium-1-yl)methyl]phenyl]-6-(trifluoromethyl)pyrimidin-4-olate Openeye Name: 5-methyl-2-[3-[(3-oxo-1,4-diazepan-1-ium-1-yl)methyl]phenyl]-6-(trifluoromethyl)pyrimidin-4-olate CAS Name: 5-methyl-2-[3-[(3-oxo-1,4-diazepan-1-ium-1-yl)methyl]phenyl]-6-(trifluoromethyl)-4-pyrimidinolate IUPAC Name: 5-methyl-2-[3-[(3-oxo-1,4-diazepan-1-ium-1-yl)methyl]phenyl]-6-(trifluoromethyl)pyrimidin-4-olate Traditional Name: 2-[3-[(3-keto-1,4-diazepan-1-ium-1-yl)methyl]phenyl]-5-methyl-6-(trifluoromethyl)pyrimidin-4-olate Formula: C18H19F3N4O2 MolecularWeight: 380.36427

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(N=C(N=C1[O-])C2=CC(=CC=C2)C[NH+]3CCCNC(=O)C3)C(F)(F)F

Isomeric SMILES

CC1=C(N=C(N=C1[O-])C2=CC(=CC=C2)C[NH+]3CCCNC(=O)C3)C(F)(F)F

InChI

InChI=1S/C18H19F3N4O2/c1-11-15(18(19,20)21)23-16(24-17(11)27)13-5-2-4-12(8-13)9-25-7-3-6-22-14(26)10-25/h2,4-5,8H,3,6-7,9-10H2,1H3,(H,22,26)(H,23,24,27)