4-[2-[4-(cyanomethoxy)-3-ethoxyphenyl]-2-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)ethyl]benzenecarboximidamide;2,2,2-trifluoroacetic acid

C27H25F3N8O5 — CID 137072197

About 4-[2-[4-(cyanomethoxy)-3-ethoxyphenyl]-2-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)ethyl]benzenecarboximidamide;2,2,2-trifluoroacetic acid

4-[2-[4-(cyanomethoxy)-3-ethoxyphenyl]-2-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)ethyl]benzenecarboximidamide;2,2,2-trifluoroacetic acid (PubChem CID 137072197) has the molecular formula C27H25F3N8O5 and a molecular weight of 598.54 g/mol. Its IUPAC name is 4-[2-[4-(cyanomethoxy)-3-ethoxyphenyl]-2-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)ethyl]benzenecarboximidamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 4-[2-[4-(cyanomethoxy)-3-ethoxyphenyl]-2-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)ethyl]benzenecarboximidamide;2,2,2-trifluoroacetic acid
• PubChem CID: 137072197
• Molecular Formula: C27H25F3N8O5
• Molecular Weight: 598.54 g/mol
• Exact Mass: 598.19
• IUPAC Name: 4-[2-[4-(cyanomethoxy)-3-ethoxyphenyl]-2-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)ethyl]benzenecarboximidamide;2,2,2-trifluoroacetic acid
• SMILES: O=C(O)C(F)(F)F.[H]/N=C(\N)c1ccc(CC(c2ccc(OCC#N)c(OCC)c2)c2nn(-c3ncccn3)c(=O)[nH]2)cc1
• InChI: InChI=1S/C25H24N8O3.C2HF3O2/c1-2-35-21-15-18(8-9-20(21)36-13-10-26)19(14-16-4-6-17(7-5-16)22(27)28)23-31-25(34)33(32-23)24-29-11-3-12-30-24;3-2(4,5)1(6)7/h3-9,11-12,15,19H,2,13-14H2,1H3,(H3,27,28)(H,31,32,34);(H,6,7)
• InChIKey: KGQFWMCUOKRHLX-UHFFFAOYSA-N
• XLogP: 2.94
• TPSA: 205.88 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	598.54
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(cyanomethoxy)-3-ethoxyphenyl]-2-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)ethyl]benzenecarboximidamide;2,2,2-trifluoroacetic acid?

The IUPAC name of 4-[2-[4-(cyanomethoxy)-3-ethoxyphenyl]-2-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)ethyl]benzenecarboximidamide;2,2,2-trifluoroacetic acid (CID 137072197) is 4-[2-[4-(cyanomethoxy)-3-ethoxyphenyl]-2-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)ethyl]benzenecarboximidamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 4-[2-[4-(cyanomethoxy)-3-ethoxyphenyl]-2-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)ethyl]benzenecarboximidamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for 4-[2-[4-(cyanomethoxy)-3-ethoxyphenyl]-2-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)ethyl]benzenecarboximidamide;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.[H]/N=C(\N)c1ccc(CC(c2ccc(OCC#N)c(OCC)c2)c2nn(-c3ncccn3)c(=O)[nH]2)cc1.

What is the InChIKey of 4-[2-[4-(cyanomethoxy)-3-ethoxyphenyl]-2-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)ethyl]benzenecarboximidamide;2,2,2-trifluoroacetic acid?

The InChIKey is KGQFWMCUOKRHLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N8O3.C2HF3O2/c1-2-35-21-15-18(8-9-20(21)36-13-10-26)19(14-16-4-6-17(7-5-16)22(27)28)23-31-25(34)33(32-23)24-29-11-3-12-30-24;3-2(4,5)1(6)7/h3-9,11-12,15,19H,2,13-14H2,1H3,(H3,27,28)(H,31,32,34);(H,6,7).

What are the key properties of 4-[2-[4-(cyanomethoxy)-3-ethoxyphenyl]-2-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)ethyl]benzenecarboximidamide;2,2,2-trifluoroacetic acid?

4-[2-[4-(cyanomethoxy)-3-ethoxyphenyl]-2-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)ethyl]benzenecarboximidamide;2,2,2-trifluoroacetic acid has a molecular weight of 598.54 g/mol, XLogP of 2.94, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[4-(cyanomethoxy)-3-ethoxyphenyl]-2-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)ethyl]benzenecarboximidamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 137072197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).