[3-[2-[2-methyl-5-[[3-(5-methyl-1H-imidazol-3-ium-3-yl)-5-(trifluoromethyl)phenyl]carbamoyl]anilino]pyrimidin-4-yl]pyridin-1-ium-1-yl]methyl 2-phenylacetate

C37H32F3N7O3+2 — CID 118354775

About [3-[2-[2-methyl-5-[[3-(5-methyl-1H-imidazol-3-ium-3-yl)-5-(trifluoromethyl)phenyl]carbamoyl]anilino]pyrimidin-4-yl]pyridin-1-ium-1-yl]methyl 2-phenylacetate

[3-[2-[2-methyl-5-[[3-(5-methyl-1H-imidazol-3-ium-3-yl)-5-(trifluoromethyl)phenyl]carbamoyl]anilino]pyrimidin-4-yl]pyridin-1-ium-1-yl]methyl 2-phenylacetate (PubChem CID 118354775) has the molecular formula C37H32F3N7O3+2 and a molecular weight of 679.70 g/mol. Its IUPAC name is [3-[2-[2-methyl-5-[[3-(5-methyl-1H-imidazol-3-ium-3-yl)-5-(trifluoromethyl)phenyl]carbamoyl]anilino]pyrimidin-4-yl]pyridin-1-ium-1-yl]methyl 2-phenylacetate.

Molecular Properties

• Compound Name: [3-[2-[2-methyl-5-[[3-(5-methyl-1H-imidazol-3-ium-3-yl)-5-(trifluoromethyl)phenyl]carbamoyl]anilino]pyrimidin-4-yl]pyridin-1-ium-1-yl]methyl 2-phenylacetate
• PubChem CID: 118354775
• Molecular Formula: C37H32F3N7O3+2
• Molecular Weight: 679.70 g/mol
• Exact Mass: 679.25
• IUPAC Name: [3-[2-[2-methyl-5-[[3-(5-methyl-1H-imidazol-3-ium-3-yl)-5-(trifluoromethyl)phenyl]carbamoyl]anilino]pyrimidin-4-yl]pyridin-1-ium-1-yl]methyl 2-phenylacetate
• SMILES: Cc1c[n+](-c2cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5ccc[n+](COC(=O)Cc6ccccc6)c5)n4)c3)cc(C(F)(F)F)c2)c[nH]1
• InChI: InChI=1S/C37H30F3N7O3/c1-24-10-11-27(35(49)43-30-17-29(37(38,39)40)18-31(19-30)47-20-25(2)42-22-47)16-33(24)45-36-41-13-12-32(44-36)28-9-6-14-46(21-28)23-50-34(48)15-26-7-4-3-5-8-26/h3-14,16-22H,15,23H2,1-2H3,(H-,41,43,44,45,49)/p+2
• InChIKey: VJCVIFNURHLSRC-UHFFFAOYSA-P
• XLogP: 6.41
• TPSA: 116.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.70
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[2-[2-methyl-5-[[3-(5-methyl-1H-imidazol-3-ium-3-yl)-5-(trifluoromethyl)phenyl]carbamoyl]anilino]pyrimidin-4-yl]pyridin-1-ium-1-yl]methyl 2-phenylacetate?

The IUPAC name of [3-[2-[2-methyl-5-[[3-(5-methyl-1H-imidazol-3-ium-3-yl)-5-(trifluoromethyl)phenyl]carbamoyl]anilino]pyrimidin-4-yl]pyridin-1-ium-1-yl]methyl 2-phenylacetate (CID 118354775) is [3-[2-[2-methyl-5-[[3-(5-methyl-1H-imidazol-3-ium-3-yl)-5-(trifluoromethyl)phenyl]carbamoyl]anilino]pyrimidin-4-yl]pyridin-1-ium-1-yl]methyl 2-phenylacetate.

What is the SMILES notation for [3-[2-[2-methyl-5-[[3-(5-methyl-1H-imidazol-3-ium-3-yl)-5-(trifluoromethyl)phenyl]carbamoyl]anilino]pyrimidin-4-yl]pyridin-1-ium-1-yl]methyl 2-phenylacetate?

The canonical SMILES for [3-[2-[2-methyl-5-[[3-(5-methyl-1H-imidazol-3-ium-3-yl)-5-(trifluoromethyl)phenyl]carbamoyl]anilino]pyrimidin-4-yl]pyridin-1-ium-1-yl]methyl 2-phenylacetate is Cc1c[n+](-c2cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5ccc[n+](COC(=O)Cc6ccccc6)c5)n4)c3)cc(C(F)(F)F)c2)c[nH]1.

What is the InChIKey of [3-[2-[2-methyl-5-[[3-(5-methyl-1H-imidazol-3-ium-3-yl)-5-(trifluoromethyl)phenyl]carbamoyl]anilino]pyrimidin-4-yl]pyridin-1-ium-1-yl]methyl 2-phenylacetate?

The InChIKey is VJCVIFNURHLSRC-UHFFFAOYSA-P. The full InChI is InChI=1S/C37H30F3N7O3/c1-24-10-11-27(35(49)43-30-17-29(37(38,39)40)18-31(19-30)47-20-25(2)42-22-47)16-33(24)45-36-41-13-12-32(44-36)28-9-6-14-46(21-28)23-50-34(48)15-26-7-4-3-5-8-26/h3-14,16-22H,15,23H2,1-2H3,(H-,41,43,44,45,49)/p+2.

What are the key properties of [3-[2-[2-methyl-5-[[3-(5-methyl-1H-imidazol-3-ium-3-yl)-5-(trifluoromethyl)phenyl]carbamoyl]anilino]pyrimidin-4-yl]pyridin-1-ium-1-yl]methyl 2-phenylacetate?

[3-[2-[2-methyl-5-[[3-(5-methyl-1H-imidazol-3-ium-3-yl)-5-(trifluoromethyl)phenyl]carbamoyl]anilino]pyrimidin-4-yl]pyridin-1-ium-1-yl]methyl 2-phenylacetate has a molecular weight of 679.70 g/mol, XLogP of 6.41, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[2-[2-methyl-5-[[3-(5-methyl-1H-imidazol-3-ium-3-yl)-5-(trifluoromethyl)phenyl]carbamoyl]anilino]pyrimidin-4-yl]pyridin-1-ium-1-yl]methyl 2-phenylacetate is sourced from PubChem (CID 118354775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).