acetic acid;4-[[[2-fluoro-3-(fluoromethoxy)-5-methoxyphenyl]-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)methyl]amino]benzenecarboximidamide

C24H24F2N8O5 — CID 143547816

About acetic acid;4-[[[2-fluoro-3-(fluoromethoxy)-5-methoxyphenyl]-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)methyl]amino]benzenecarboximidamide

acetic acid;4-[[[2-fluoro-3-(fluoromethoxy)-5-methoxyphenyl]-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)methyl]amino]benzenecarboximidamide (PubChem CID 143547816) has the molecular formula C24H24F2N8O5 and a molecular weight of 542.50 g/mol. Its IUPAC name is acetic acid;4-[[[2-fluoro-3-(fluoromethoxy)-5-methoxyphenyl]-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)methyl]amino]benzenecarboximidamide.

Molecular Properties

• Compound Name: acetic acid;4-[[[2-fluoro-3-(fluoromethoxy)-5-methoxyphenyl]-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)methyl]amino]benzenecarboximidamide
• PubChem CID: 143547816
• Molecular Formula: C24H24F2N8O5
• Molecular Weight: 542.50 g/mol
• Exact Mass: 542.18
• IUPAC Name: acetic acid;4-[[[2-fluoro-3-(fluoromethoxy)-5-methoxyphenyl]-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)methyl]amino]benzenecarboximidamide
• SMILES: CC(=O)O.[H]/N=C(\N)c1ccc(NC(c2nn(-c3ncccn3)c(=O)[nH]2)c2cc(OC)cc(OCF)c2F)cc1
• InChI: InChI=1S/C22H20F2N8O3.C2H4O2/c1-34-14-9-15(17(24)16(10-14)35-11-23)18(29-13-5-3-12(4-6-13)19(25)26)20-30-22(33)32(31-20)21-27-7-2-8-28-21;1-2(3)4/h2-10,18,29H,11H2,1H3,(H3,25,26)(H,30,31,33);1H3,(H,3,4)
• InChIKey: XLJIHKIRGRDUBG-UHFFFAOYSA-N
• XLogP: 2.38
• TPSA: 194.12 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.50
LogP ≤ 5	2.38
H-Bond Donors ≤ 5	5
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 acetic acid;4-[[[2-fluoro-3-(fluoromethoxy)-5-methoxyphenyl]-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)methyl]amino]benzenecarboximidamide?

The IUPAC name of acetic acid;4-[[[2-fluoro-3-(fluoromethoxy)-5-methoxyphenyl]-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)methyl]amino]benzenecarboximidamide (CID 143547816) is acetic acid;4-[[[2-fluoro-3-(fluoromethoxy)-5-methoxyphenyl]-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)methyl]amino]benzenecarboximidamide.

What is the SMILES notation for acetic acid;4-[[[2-fluoro-3-(fluoromethoxy)-5-methoxyphenyl]-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)methyl]amino]benzenecarboximidamide?

The canonical SMILES for acetic acid;4-[[[2-fluoro-3-(fluoromethoxy)-5-methoxyphenyl]-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)methyl]amino]benzenecarboximidamide is CC(=O)O.[H]/N=C(\N)c1ccc(NC(c2nn(-c3ncccn3)c(=O)[nH]2)c2cc(OC)cc(OCF)c2F)cc1.

What is the InChIKey of acetic acid;4-[[[2-fluoro-3-(fluoromethoxy)-5-methoxyphenyl]-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)methyl]amino]benzenecarboximidamide?

The InChIKey is XLJIHKIRGRDUBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F2N8O3.C2H4O2/c1-34-14-9-15(17(24)16(10-14)35-11-23)18(29-13-5-3-12(4-6-13)19(25)26)20-30-22(33)32(31-20)21-27-7-2-8-28-21;1-2(3)4/h2-10,18,29H,11H2,1H3,(H3,25,26)(H,30,31,33);1H3,(H,3,4).

What are the key properties of acetic acid;4-[[[2-fluoro-3-(fluoromethoxy)-5-methoxyphenyl]-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)methyl]amino]benzenecarboximidamide?

acetic acid;4-[[[2-fluoro-3-(fluoromethoxy)-5-methoxyphenyl]-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)methyl]amino]benzenecarboximidamide has a molecular weight of 542.50 g/mol, XLogP of 2.38, 9 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;4-[[[2-fluoro-3-(fluoromethoxy)-5-methoxyphenyl]-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)methyl]amino]benzenecarboximidamide is sourced from PubChem (CID 143547816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).