acetic acid;4-[[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)methyl]amino]benzenecarboximidamide

C25H26N8O6 — CID 135616852

About acetic acid;4-[[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)methyl]amino]benzenecarboximidamide

acetic acid;4-[[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)methyl]amino]benzenecarboximidamide (PubChem CID 135616852) has the molecular formula C25H26N8O6 and a molecular weight of 534.53 g/mol. Its IUPAC name is acetic acid;4-[[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)methyl]amino]benzenecarboximidamide.

Molecular Properties

• Compound Name: acetic acid;4-[[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)methyl]amino]benzenecarboximidamide
• PubChem CID: 135616852
• Molecular Formula: C25H26N8O6
• Molecular Weight: 534.53 g/mol
• Exact Mass: 534.20
• IUPAC Name: acetic acid;4-[[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-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(OC)c3c(c2)OCCO3)c2nn(-c3ncccn3)c(=O)[nH]2)cc1
• InChI: InChI=1S/C23H22N8O4.C2H4O2/c1-33-16-11-14(12-17-19(16)35-10-9-34-17)18(28-15-5-3-13(4-6-15)20(24)25)21-29-23(32)31(30-21)22-26-7-2-8-27-22;1-2(3)4/h2-8,11-12,18,28H,9-10H2,1H3,(H3,24,25)(H,29,30,32);1H3,(H,3,4)
• InChIKey: IEXSUZYMUVUAEO-UHFFFAOYSA-N
• XLogP: 1.71
• TPSA: 203.35 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.53
LogP ≤ 5	1.71
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

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-[[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)methyl]amino]benzenecarboximidamide?

The IUPAC name of acetic acid;4-[[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)methyl]amino]benzenecarboximidamide (CID 135616852) is acetic acid;4-[[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-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-[[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)methyl]amino]benzenecarboximidamide?

The canonical SMILES for acetic acid;4-[[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-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(OC)c3c(c2)OCCO3)c2nn(-c3ncccn3)c(=O)[nH]2)cc1.

What is the InChIKey of acetic acid;4-[[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)methyl]amino]benzenecarboximidamide?

The InChIKey is IEXSUZYMUVUAEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N8O4.C2H4O2/c1-33-16-11-14(12-17-19(16)35-10-9-34-17)18(28-15-5-3-13(4-6-15)20(24)25)21-29-23(32)31(30-21)22-26-7-2-8-27-22;1-2(3)4/h2-8,11-12,18,28H,9-10H2,1H3,(H3,24,25)(H,29,30,32);1H3,(H,3,4).

What are the key properties of acetic acid;4-[[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)methyl]amino]benzenecarboximidamide?

acetic acid;4-[[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)methyl]amino]benzenecarboximidamide has a molecular weight of 534.53 g/mol, XLogP of 1.71, 7 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;4-[[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)methyl]amino]benzenecarboximidamide is sourced from PubChem (CID 135616852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).