ethyl 2-(1,3-benzoxazol-2-ylamino)-4-[(4-phenylpiperazin-1-ium-1-yl)methyl]pyrimidine-5-carboxylate

Systemtic Name: ethyl 2-(1,3-benzoxazol-2-ylamino)-4-[(4-phenylpiperazin-1-ium-1-yl)methyl]pyrimidine-5-carboxylate Openeye Name: ethyl 2-(1,3-benzoxazol-2-ylamino)-4-[(4-phenylpiperazin-1-ium-1-yl)methyl]pyrimidine-5-carboxylate CAS Name: 2-(1,3-benzoxazol-2-ylamino)-4-[(4-phenyl-1-piperazin-1-iumyl)methyl]-5-pyrimidinecarboxylic acid ethyl ester IUPAC Name: ethyl 2-(1,3-benzoxazol-2-ylamino)-4-[(4-phenylpiperazin-1-ium-1-yl)methyl]pyrimidine-5-carboxylate Traditional Name: 2-(1,3-benzoxazol-2-ylamino)-4-[(4-phenylpiperazin-1-ium-1-yl)methyl]pyrimidine-5-carboxylic acid ethyl ester Formula: C25H27N6O3+ MolecularWeight: 459.52028

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=CN=C(N=C1C[NH+]2CCN(CC2)C3=CC=CC=C3)NC4=NC5=CC=CC=C5O4

Isomeric SMILES

CCOC(=O)C1=CN=C(N=C1C[NH+]2CCN(CC2)C3=CC=CC=C3)NC4=NC5=CC=CC=C5O4

InChI

InChI=1S/C25H26N6O3/c1-2-33-23(32)19-16-26-24(29-25-28-20-10-6-7-11-22(20)34-25)27-21(19)17-30-12-14-31(15-13-30)18-8-4-3-5-9-18/h3-11,16H,2,12-15,17H2,1H3,(H,26,27,28,29)/p+1