acetic acid;4-[[(8-ethynyl-4H-1,3-benzodioxin-6-yl)-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)methyl]amino]benzenecarboximidamide

C26H24N8O5 — CID 159257847

About acetic acid;4-[[(8-ethynyl-4H-1,3-benzodioxin-6-yl)-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)methyl]amino]benzenecarboximidamide

acetic acid;4-[[(8-ethynyl-4H-1,3-benzodioxin-6-yl)-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)methyl]amino]benzenecarboximidamide (PubChem CID 159257847) has the molecular formula C26H24N8O5 and a molecular weight of 528.53 g/mol. Its IUPAC name is acetic acid;4-[[(8-ethynyl-4H-1,3-benzodioxin-6-yl)-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)methyl]amino]benzenecarboximidamide.

Molecular Properties

• Compound Name: acetic acid;4-[[(8-ethynyl-4H-1,3-benzodioxin-6-yl)-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)methyl]amino]benzenecarboximidamide
• PubChem CID: 159257847
• Molecular Formula: C26H24N8O5
• Molecular Weight: 528.53 g/mol
• Exact Mass: 528.19
• IUPAC Name: acetic acid;4-[[(8-ethynyl-4H-1,3-benzodioxin-6-yl)-(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(c2cc(C#C)c3c(c2)COCO3)c2nn(-c3ncccn3)c(=O)[nH]2)cc1
• InChI: InChI=1S/C24H20N8O3.C2H4O2/c1-2-14-10-16(11-17-12-34-13-35-20(14)17)19(29-18-6-4-15(5-7-18)21(25)26)22-30-24(33)32(31-22)23-27-8-3-9-28-23;1-2(3)4/h1,3-11,19,29H,12-13H2,(H3,25,26)(H,30,31,33);1H3,(H,3,4)
• InChIKey: HSUBACBZMWHULD-UHFFFAOYSA-N
• XLogP: 1.77
• TPSA: 194.12 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.53
LogP ≤ 5	1.77
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of acetic acid;4-[[(8-ethynyl-4H-1,3-benzodioxin-6-yl)-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)methyl]amino]benzenecarboximidamide?

The IUPAC name of acetic acid;4-[[(8-ethynyl-4H-1,3-benzodioxin-6-yl)-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)methyl]amino]benzenecarboximidamide (CID 159257847) is acetic acid;4-[[(8-ethynyl-4H-1,3-benzodioxin-6-yl)-(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-[[(8-ethynyl-4H-1,3-benzodioxin-6-yl)-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)methyl]amino]benzenecarboximidamide?

The canonical SMILES for acetic acid;4-[[(8-ethynyl-4H-1,3-benzodioxin-6-yl)-(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(c2cc(C#C)c3c(c2)COCO3)c2nn(-c3ncccn3)c(=O)[nH]2)cc1.

What is the InChIKey of acetic acid;4-[[(8-ethynyl-4H-1,3-benzodioxin-6-yl)-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)methyl]amino]benzenecarboximidamide?

The InChIKey is HSUBACBZMWHULD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N8O3.C2H4O2/c1-2-14-10-16(11-17-12-34-13-35-20(14)17)19(29-18-6-4-15(5-7-18)21(25)26)22-30-24(33)32(31-22)23-27-8-3-9-28-23;1-2(3)4/h1,3-11,19,29H,12-13H2,(H3,25,26)(H,30,31,33);1H3,(H,3,4).

What are the key properties of acetic acid;4-[[(8-ethynyl-4H-1,3-benzodioxin-6-yl)-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)methyl]amino]benzenecarboximidamide?

acetic acid;4-[[(8-ethynyl-4H-1,3-benzodioxin-6-yl)-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)methyl]amino]benzenecarboximidamide has a molecular weight of 528.53 g/mol, XLogP of 1.77, 6 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;4-[[(8-ethynyl-4H-1,3-benzodioxin-6-yl)-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)methyl]amino]benzenecarboximidamide is sourced from PubChem (CID 159257847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).