ethyl 4,6-diphenyl-1-pyrimidin-2-ylpyridin-1-ium-2-carboxylate;trifluoromethanesulfonate

C25H20F3N3O5S — CID 13114944

IUPACethyl 4,6-diphenyl-1-pyrimidin-2-ylpyridin-1-ium-2-carboxylate;trifluoromethanesulfonate
SMILESCCOC(=O)c1cc(-c2ccccc2)cc(-c2ccccc2)[n+]1-c1ncccn1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C24H20N3O2.CHF3O3S/c1-2-29-23(28)22-17-20(18-10-5-3-6-11-18)16-21(19-12-7-4-8-13-19)27(22)24-25-14-9-15-26-24;2-1(3,4)8(5,6)7/h3-17H,2H2,1H3;(H,5,6,7)/q+1;/p-1
InChIKeyWEMHYIIAINQPFS-UHFFFAOYSA-M
MW531.51 g/mol
LogP4.32
Rot. Bonds5

About ethyl 4,6-diphenyl-1-pyrimidin-2-ylpyridin-1-ium-2-carboxylate;trifluoromethanesulfonate

ethyl 4,6-diphenyl-1-pyrimidin-2-ylpyridin-1-ium-2-carboxylate;trifluoromethanesulfonate (PubChem CID 13114944) has the molecular formula C25H20F3N3O5S and a molecular weight of 531.51 g/mol. Its IUPAC name is ethyl 4,6-diphenyl-1-pyrimidin-2-ylpyridin-1-ium-2-carboxylate;trifluoromethanesulfonate.

Molecular Properties

Compound Nameethyl 4,6-diphenyl-1-pyrimidin-2-ylpyridin-1-ium-2-carboxylate;trifluoromethanesulfonate
PubChem CID13114944
Molecular FormulaC25H20F3N3O5S
Molecular Weight531.51 g/mol
Exact Mass531.11
IUPAC Nameethyl 4,6-diphenyl-1-pyrimidin-2-ylpyridin-1-ium-2-carboxylate;trifluoromethanesulfonate
SMILESCCOC(=O)c1cc(-c2ccccc2)cc(-c2ccccc2)[n+]1-c1ncccn1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C24H20N3O2.CHF3O3S/c1-2-29-23(28)22-17-20(18-10-5-3-6-11-18)16-21(19-12-7-4-8-13-19)27(22)24-25-14-9-15-26-24;2-1(3,4)8(5,6)7/h3-17H,2H2,1H3;(H,5,6,7)/q+1;/p-1
InChIKeyWEMHYIIAINQPFS-UHFFFAOYSA-M
XLogP4.32
TPSA113.16 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.51
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze ethyl 4,6-diphenyl-1-pyrimidin-2-ylpyridin-1-ium-2-carboxylate;trifluoromethanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Methyl 3-(4-fluorophenyl)-1-methyl-5-morpholin-4-yl-4-pyridin-4-ylpyrrole-2-carboxylate
CID 44419777
Ethyl 4-(2-((4-(4-morpholinyl)phenyl)amino)-4-pyrimidinyl)benzoate
CID 25062762
Methyl 6-(5-fluoropyridin-3-yl)pyrimidine-4-carboxylate
CID 44633265
Ethyl 2-ethyl-4-methyl-1-[[4-[2-(trifluoromethylsulfonylamino)phenyl]phenyl]methyl]pyrrolo[2,3-b]pyridine-6-carboxylate
CID 53877268
Ethyl 4-methyl-2-propyl-1-[[4-[2-(trifluoromethylsulfonylamino)phenyl]phenyl]methyl]pyrrolo[2,3-b]pyridine-6-carboxylate
CID 54343212
Ethyl 2-butyl-4-methyl-1-[[4-[2-(trifluoromethylsulfonylamino)phenyl]phenyl]methyl]pyrrolo[2,3-b]pyridine-6-carboxylate
CID 54537239
Ethyl 2-[3-fluoro-4-(4-methylimidazol-1-yl)anilino]-6-[4-(trifluoromethyl)phenyl]pyrimidine-4-carboxylate
CID 57829744
Methyl 4-[6-ethyl-5-[2-(6-propyl-3-pyridinyl)ethynyl]pyrimidin-4-yl]-2-fluorobenzoate
CID 58072568
Methyl 4-[6-ethyl-5-[2-(6-ethyl-3-pyridinyl)ethynyl]pyrimidin-4-yl]-2-fluorobenzoate
CID 58072611
Methyl 4-[6-ethyl-5-[2-(6-ethyl-3-pyridinyl)ethynyl]pyrimidin-4-yl]-2,6-difluorobenzoate
CID 58072634
Methyl 4-[6-ethyl-5-[2-(6-ethyl-3-pyridinyl)ethynyl]pyrimidin-4-yl]-2-(trifluoromethyl)benzoate
CID 58072714
Ethyl 4-[2-amino-5-[2-(6-ethyl-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]-3-fluorobenzoate
CID 58513557

Frequently Asked Questions

What is the IUPAC name of ethyl 4,6-diphenyl-1-pyrimidin-2-ylpyridin-1-ium-2-carboxylate;trifluoromethanesulfonate?
The IUPAC name of ethyl 4,6-diphenyl-1-pyrimidin-2-ylpyridin-1-ium-2-carboxylate;trifluoromethanesulfonate (CID 13114944) is ethyl 4,6-diphenyl-1-pyrimidin-2-ylpyridin-1-ium-2-carboxylate;trifluoromethanesulfonate.
What is the SMILES notation for ethyl 4,6-diphenyl-1-pyrimidin-2-ylpyridin-1-ium-2-carboxylate;trifluoromethanesulfonate?
The canonical SMILES for ethyl 4,6-diphenyl-1-pyrimidin-2-ylpyridin-1-ium-2-carboxylate;trifluoromethanesulfonate is CCOC(=O)c1cc(-c2ccccc2)cc(-c2ccccc2)[n+]1-c1ncccn1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of ethyl 4,6-diphenyl-1-pyrimidin-2-ylpyridin-1-ium-2-carboxylate;trifluoromethanesulfonate?
The InChIKey is WEMHYIIAINQPFS-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H20N3O2.CHF3O3S/c1-2-29-23(28)22-17-20(18-10-5-3-6-11-18)16-21(19-12-7-4-8-13-19)27(22)24-25-14-9-15-26-24;2-1(3,4)8(5,6)7/h3-17H,2H2,1H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of ethyl 4,6-diphenyl-1-pyrimidin-2-ylpyridin-1-ium-2-carboxylate;trifluoromethanesulfonate?
ethyl 4,6-diphenyl-1-pyrimidin-2-ylpyridin-1-ium-2-carboxylate;trifluoromethanesulfonate has a molecular weight of 531.51 g/mol, XLogP of 4.32, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,6-diphenyl-1-pyrimidin-2-ylpyridin-1-ium-2-carboxylate;trifluoromethanesulfonate is sourced from PubChem (CID 13114944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).