dimethyl 2-[[5,7-dimethyl-3-(phenylmethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-8-ium-2-yl]amino]but-2-enedioate

Systemtic Name: dimethyl 2-[[5,7-dimethyl-3-(phenylmethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-8-ium-2-yl]amino]but-2-enedioate Openeye Name: dimethyl 2-[(3-benzyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-8-ium-2-yl)amino]but-2-enedioate CAS Name: 2-[[5,7-dimethyl-3-(phenylmethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-8-ium-2-yl]amino]-2-butenedioic acid dimethyl ester IUPAC Name: dimethyl 2-[(3-benzyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-8-ium-2-yl)amino]but-2-enedioate Traditional Name: 2-[(3-benzyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-8-ium-2-yl)amino]but-2-enedioic acid dimethyl ester Formula: C20H22N5O4+ MolecularWeight: 396.41978

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=[N+]2C(=N1)N(C(=N2)NC(=CC(=O)OC)C(=O)OC)CC3=CC=CC=C3)C

Isomeric SMILES

CC1=CC(=[N+]2C(=N1)N(C(=N2)NC(=CC(=O)OC)C(=O)OC)CC3=CC=CC=C3)C

InChI

InChI=1S/C20H21N5O4/c1-13-10-14(2)25-20(21-13)24(12-15-8-6-5-7-9-15)19(23-25)22-16(18(27)29-4)11-17(26)28-3/h5-11H,12H2,1-4H3/p+1