methyl 5-[4-cyano-2-[2-(2-methylpyridin-1-ium-1-yl)ethyl]phenyl]-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate bromide

C30H26BrF3N6O3 — CID 118576440

About methyl 5-[4-cyano-2-[2-(2-methylpyridin-1-ium-1-yl)ethyl]phenyl]-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate bromide

methyl 5-[4-cyano-2-[2-(2-methylpyridin-1-ium-1-yl)ethyl]phenyl]-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate bromide (PubChem CID 118576440) has the molecular formula C30H26BrF3N6O3 and a molecular weight of 655.48 g/mol. Its IUPAC name is methyl 5-[4-cyano-2-[2-(2-methylpyridin-1-ium-1-yl)ethyl]phenyl]-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate bromide.

Molecular Properties

• Compound Name: methyl 5-[4-cyano-2-[2-(2-methylpyridin-1-ium-1-yl)ethyl]phenyl]-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate bromide
• PubChem CID: 118576440
• Molecular Formula: C30H26BrF3N6O3
• Molecular Weight: 655.48 g/mol
• Exact Mass: 654.12
• IUPAC Name: methyl 5-[4-cyano-2-[2-(2-methylpyridin-1-ium-1-yl)ethyl]phenyl]-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate bromide
• SMILES: COC(=O)C1=C(C)N(c2cccc(C(F)(F)F)c2)c2n[nH]c(=O)n2C1c1ccc(C#N)cc1CC[n+]1ccccc1C.[Br-]
• InChI: InChI=1S/C30H25F3N6O3.BrH/c1-18-7-4-5-13-37(18)14-12-21-15-20(17-34)10-11-24(21)26-25(27(40)42-3)19(2)38(28-35-36-29(41)39(26)28)23-9-6-8-22(16-23)30(31,32)33;/h4-11,13,15-16,26H,12,14H2,1-3H3;1H
• InChIKey: DJLZWJPJDNJXAU-UHFFFAOYSA-N
• XLogP: 1.49
• TPSA: 107.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	655.48
LogP ≤ 5	1.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 5-[4-cyano-2-[2-(2-methylpyridin-1-ium-1-yl)ethyl]phenyl]-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate bromide?

The IUPAC name of methyl 5-[4-cyano-2-[2-(2-methylpyridin-1-ium-1-yl)ethyl]phenyl]-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate bromide (CID 118576440) is methyl 5-[4-cyano-2-[2-(2-methylpyridin-1-ium-1-yl)ethyl]phenyl]-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate bromide.

What is the SMILES notation for methyl 5-[4-cyano-2-[2-(2-methylpyridin-1-ium-1-yl)ethyl]phenyl]-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate bromide?

The canonical SMILES for methyl 5-[4-cyano-2-[2-(2-methylpyridin-1-ium-1-yl)ethyl]phenyl]-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate bromide is COC(=O)C1=C(C)N(c2cccc(C(F)(F)F)c2)c2n[nH]c(=O)n2C1c1ccc(C#N)cc1CC[n+]1ccccc1C.[Br-].

What is the InChIKey of methyl 5-[4-cyano-2-[2-(2-methylpyridin-1-ium-1-yl)ethyl]phenyl]-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate bromide?

The InChIKey is DJLZWJPJDNJXAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25F3N6O3.BrH/c1-18-7-4-5-13-37(18)14-12-21-15-20(17-34)10-11-24(21)26-25(27(40)42-3)19(2)38(28-35-36-29(41)39(26)28)23-9-6-8-22(16-23)30(31,32)33;/h4-11,13,15-16,26H,12,14H2,1-3H3;1H.

What are the key properties of methyl 5-[4-cyano-2-[2-(2-methylpyridin-1-ium-1-yl)ethyl]phenyl]-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate bromide?

methyl 5-[4-cyano-2-[2-(2-methylpyridin-1-ium-1-yl)ethyl]phenyl]-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate bromide has a molecular weight of 655.48 g/mol, XLogP of 1.49, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[4-cyano-2-[2-(2-methylpyridin-1-ium-1-yl)ethyl]phenyl]-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate bromide is sourced from PubChem (CID 118576440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).