Methyl 2-[[4-Butyl-2-Methyl-6-Oxo-5-[[4-[2-(2H-Tetrazol-5-Yl)Phenyl]Phenyl]Methyl]Pyrimidin-1-Yl]Methyl]Thiophene-3-Carboxylate
[CAS# 148564-47-0]

Identification

• Name: Methyl 2-[[4-Butyl-2-Methyl-6-Oxo-5-[[4-[2-(2H-Tetrazol-5-Yl)Phenyl]Phenyl]Methyl]Pyrimidin-1-Yl]Methyl]Thiophene-3-Carboxylate
• Synonyms: 2-[[4-Butyl-2-Methyl-6-Oxo-5-[[4-[2-(2H-Tetrazol-5-Yl)Phenyl]Phenyl]Methyl]-1-Pyrimidinyl]Methyl]-3-Thiophenecarboxylic Acid Methyl Ester; 2-[[4-Butyl-6-Keto-2-Methyl-5-[4-[2-(2H-Tetrazol-5-Yl)Phenyl]Benzyl]Pyrimidin-1-Yl]Methyl]Thiophene-3-Carboxylic Acid Methyl Ester; Methyl 2-[[4-Butyl-2-Methyl-6-Oxo-5-[[4-[2-(2H-1,2,3,4-Tetrazol-5-Yl)Phenyl]Phenyl]Methyl]Pyrimidin-1-Yl]Methyl]Thiophene-3-Carboxylate
• Molecular Formula: C₃₀H₃₀N₆O₃S
• Molecular Weight: 554.67
• CAS Registry Number: 148564-47-0
• SMILES: C3=C(CC1=C(N=C(N(C1=O)CC2=C(C=CS2)C(OC)=O)C)CCCC)C=CC(=C3)C4=CC=CC=C4C5=N[NH]N=N5
• InChI: 1S/C30H30N6O3S/c1-4-5-10-26-25(29(37)36(19(2)31-26)18-27-24(15-16-40-27)30(38)39-3)17-20-11-13-21(14-12-20)22-8-6-7-9-23(22)28-32-34-35-33-28/h6-9,11-16H,4-5,10,17-18H2,1-3H3,(H,32,33,34,35)
• InChIKey: QVFVAKQHELFATN-UHFFFAOYSA-N

Properties

• Density: 1.322g/cm³ (Cal.)
• Boiling point: 765.302°C at 760 mmHg (Cal.)
• Flash point: 416.64°C (Cal.)

References

• (1): Nichole P. H. Tan, Michelle K. TaylorCurrent address: Division of Chemistry, School of Science and Technology, The University of New England, Armidale, NSW, 2351, Australia., Steven E. Bottle, Christine E. Wright, James Ziogas, Jonathan M. White, Carl H. Schiesser and Nitya V. Jani. Novel paramagnetic AT1 receptor antagonists, Chem. Commun., 2011, 47, 12083.