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

C28H30F3N7O5 — CID 137158435

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

4-[2-[3-ethyl-5-(2-methoxyethoxy)phenyl]-2-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)ethyl]benzenecarboximidamide;2,2,2-trifluoroacetic acid (PubChem CID 137158435) has the molecular formula C28H30F3N7O5 and a molecular weight of 601.59 g/mol. Its IUPAC name is 4-[2-[3-ethyl-5-(2-methoxyethoxy)phenyl]-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-[3-ethyl-5-(2-methoxyethoxy)phenyl]-2-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)ethyl]benzenecarboximidamide;2,2,2-trifluoroacetic acid
• PubChem CID: 137158435
• Molecular Formula: C28H30F3N7O5
• Molecular Weight: 601.59 g/mol
• Exact Mass: 601.23
• IUPAC Name: 4-[2-[3-ethyl-5-(2-methoxyethoxy)phenyl]-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(c2cc(CC)cc(OCCOC)c2)c2nn(-c3ncccn3)c(=O)[nH]2)cc1
• InChI: InChI=1S/C26H29N7O3.C2HF3O2/c1-3-17-13-20(16-21(14-17)36-12-11-35-2)22(15-18-5-7-19(8-6-18)23(27)28)24-31-26(34)33(32-24)25-29-9-4-10-30-25;3-2(4,5)1(6)7/h4-10,13-14,16,22H,3,11-12,15H2,1-2H3,(H3,27,28)(H,31,32,34);(H,6,7)
• InChIKey: MVVGDYUXGNVZQR-UHFFFAOYSA-N
• XLogP: 3.23
• TPSA: 182.09 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	601.59
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[3-ethyl-5-(2-methoxyethoxy)phenyl]-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-[3-ethyl-5-(2-methoxyethoxy)phenyl]-2-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)ethyl]benzenecarboximidamide;2,2,2-trifluoroacetic acid (CID 137158435) is 4-[2-[3-ethyl-5-(2-methoxyethoxy)phenyl]-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-[3-ethyl-5-(2-methoxyethoxy)phenyl]-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-[3-ethyl-5-(2-methoxyethoxy)phenyl]-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(c2cc(CC)cc(OCCOC)c2)c2nn(-c3ncccn3)c(=O)[nH]2)cc1.

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

The InChIKey is MVVGDYUXGNVZQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N7O3.C2HF3O2/c1-3-17-13-20(16-21(14-17)36-12-11-35-2)22(15-18-5-7-19(8-6-18)23(27)28)24-31-26(34)33(32-24)25-29-9-4-10-30-25;3-2(4,5)1(6)7/h4-10,13-14,16,22H,3,11-12,15H2,1-2H3,(H3,27,28)(H,31,32,34);(H,6,7).

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

4-[2-[3-ethyl-5-(2-methoxyethoxy)phenyl]-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 601.59 g/mol, XLogP of 3.23, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[3-ethyl-5-(2-methoxyethoxy)phenyl]-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 137158435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).