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

C24H25FN8O5 — CID 162323856

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

acetic acid;4-[[[3-(fluoromethoxy)-4-methoxyphenyl]-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)methyl]amino]benzenecarboximidamide (PubChem CID 162323856) has the molecular formula C24H25FN8O5 and a molecular weight of 524.51 g/mol. Its IUPAC name is acetic acid;4-[[[3-(fluoromethoxy)-4-methoxyphenyl]-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)methyl]amino]benzenecarboximidamide.

Molecular Properties

• Compound Name: acetic acid;4-[[[3-(fluoromethoxy)-4-methoxyphenyl]-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)methyl]amino]benzenecarboximidamide
• PubChem CID: 162323856
• Molecular Formula: C24H25FN8O5
• Molecular Weight: 524.51 g/mol
• Exact Mass: 524.19
• IUPAC Name: acetic acid;4-[[[3-(fluoromethoxy)-4-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(c2ccc(OC)c(OCF)c2)c2nn(-c3ncccn3)c(=O)[nH]2)cc1
• InChI: InChI=1S/C22H21FN8O3.C2H4O2/c1-33-16-8-5-14(11-17(16)34-12-23)18(28-15-6-3-13(4-7-15)19(24)25)20-29-22(32)31(30-20)21-26-9-2-10-27-21;1-2(3)4/h2-11,18,28H,12H2,1H3,(H3,24,25)(H,29,30,32);1H3,(H,3,4)
• InChIKey: KAYPLGVAXWTHSK-UHFFFAOYSA-N
• XLogP: 2.24
• TPSA: 194.12 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.51
LogP ≤ 5	2.24
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-[[[3-(fluoromethoxy)-4-methoxyphenyl]-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)methyl]amino]benzenecarboximidamide?

The IUPAC name of acetic acid;4-[[[3-(fluoromethoxy)-4-methoxyphenyl]-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)methyl]amino]benzenecarboximidamide (CID 162323856) is acetic acid;4-[[[3-(fluoromethoxy)-4-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-[[[3-(fluoromethoxy)-4-methoxyphenyl]-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)methyl]amino]benzenecarboximidamide?

The canonical SMILES for acetic acid;4-[[[3-(fluoromethoxy)-4-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(c2ccc(OC)c(OCF)c2)c2nn(-c3ncccn3)c(=O)[nH]2)cc1.

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

The InChIKey is KAYPLGVAXWTHSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN8O3.C2H4O2/c1-33-16-8-5-14(11-17(16)34-12-23)18(28-15-6-3-13(4-7-15)19(24)25)20-29-22(32)31(30-20)21-26-9-2-10-27-21;1-2(3)4/h2-11,18,28H,12H2,1H3,(H3,24,25)(H,29,30,32);1H3,(H,3,4).

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

acetic acid;4-[[[3-(fluoromethoxy)-4-methoxyphenyl]-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)methyl]amino]benzenecarboximidamide has a molecular weight of 524.51 g/mol, XLogP of 2.24, 9 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;4-[[[3-(fluoromethoxy)-4-methoxyphenyl]-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)methyl]amino]benzenecarboximidamide is sourced from PubChem (CID 162323856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).