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

C28H33N7O6 — CID 137103668

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

acetic acid;4-[2-[3-ethoxy-5-(2-methoxyethoxy)phenyl]-2-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)ethyl]benzenecarboximidamide (PubChem CID 137103668) has the molecular formula C28H33N7O6 and a molecular weight of 563.62 g/mol. Its IUPAC name is acetic acid;4-[2-[3-ethoxy-5-(2-methoxyethoxy)phenyl]-2-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)ethyl]benzenecarboximidamide.

Molecular Properties

• Compound Name: acetic acid;4-[2-[3-ethoxy-5-(2-methoxyethoxy)phenyl]-2-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)ethyl]benzenecarboximidamide
• PubChem CID: 137103668
• Molecular Formula: C28H33N7O6
• Molecular Weight: 563.62 g/mol
• Exact Mass: 563.25
• IUPAC Name: acetic acid;4-[2-[3-ethoxy-5-(2-methoxyethoxy)phenyl]-2-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)ethyl]benzenecarboximidamide
• SMILES: CC(=O)O.[H]/N=C(\N)c1ccc(CC(c2cc(OCC)cc(OCCOC)c2)c2nn(-c3ncccn3)c(=O)[nH]2)cc1
• InChI: InChI=1S/C26H29N7O4.C2H4O2/c1-3-36-20-14-19(15-21(16-20)37-12-11-35-2)22(13-17-5-7-18(8-6-17)23(27)28)24-31-26(34)33(32-24)25-29-9-4-10-30-25;1-2(3)4/h4-10,14-16,22H,3,11-13H2,1-2H3,(H3,27,28)(H,31,32,34);1H3,(H,3,4)
• InChIKey: FNONQOKXWZXZIY-UHFFFAOYSA-N
• XLogP: 2.52
• TPSA: 191.32 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.62
LogP ≤ 5	2.52
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

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

The IUPAC name of acetic acid;4-[2-[3-ethoxy-5-(2-methoxyethoxy)phenyl]-2-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)ethyl]benzenecarboximidamide (CID 137103668) is acetic acid;4-[2-[3-ethoxy-5-(2-methoxyethoxy)phenyl]-2-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)ethyl]benzenecarboximidamide.

What is the SMILES notation for acetic acid;4-[2-[3-ethoxy-5-(2-methoxyethoxy)phenyl]-2-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)ethyl]benzenecarboximidamide?

The canonical SMILES for acetic acid;4-[2-[3-ethoxy-5-(2-methoxyethoxy)phenyl]-2-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)ethyl]benzenecarboximidamide is CC(=O)O.[H]/N=C(\N)c1ccc(CC(c2cc(OCC)cc(OCCOC)c2)c2nn(-c3ncccn3)c(=O)[nH]2)cc1.

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

The InChIKey is FNONQOKXWZXZIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N7O4.C2H4O2/c1-3-36-20-14-19(15-21(16-20)37-12-11-35-2)22(13-17-5-7-18(8-6-17)23(27)28)24-31-26(34)33(32-24)25-29-9-4-10-30-25;1-2(3)4/h4-10,14-16,22H,3,11-13H2,1-2H3,(H3,27,28)(H,31,32,34);1H3,(H,3,4).

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

acetic acid;4-[2-[3-ethoxy-5-(2-methoxyethoxy)phenyl]-2-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)ethyl]benzenecarboximidamide has a molecular weight of 563.62 g/mol, XLogP of 2.52, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;4-[2-[3-ethoxy-5-(2-methoxyethoxy)phenyl]-2-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)ethyl]benzenecarboximidamide is sourced from PubChem (CID 137103668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).