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

C23H22N8O4 — CID 135616853

About 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

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 135616853) has the molecular formula C23H22N8O4 and a molecular weight of 474.48 g/mol. Its IUPAC name is 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: 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: 135616853
• Molecular Formula: C23H22N8O4
• Molecular Weight: 474.48 g/mol
• Exact Mass: 474.18
• IUPAC Name: 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: [H]/N=C(\N)c1ccc(NC(c2cc(OC)c3c(c2)OCCO3)c2nn(-c3ncccn3)c(=O)[nH]2)cc1
• InChI: InChI=1S/C23H22N8O4/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/h2-8,11-12,18,28H,9-10H2,1H3,(H3,24,25)(H,29,30,32)
• InChIKey: IJWLITUCSASORE-UHFFFAOYSA-N
• XLogP: 1.62
• TPSA: 166.05 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	474.48
LogP ≤ 5	1.62
H-Bond Donors ≤ 5	4
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 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 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 135616853) is 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 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 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 [H]/N=C(\N)c1ccc(NC(c2cc(OC)c3c(c2)OCCO3)c2nn(-c3ncccn3)c(=O)[nH]2)cc1.

What is the InChIKey of 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 IJWLITUCSASORE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N8O4/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/h2-8,11-12,18,28H,9-10H2,1H3,(H3,24,25)(H,29,30,32).

What are the key properties of 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?

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 474.48 g/mol, XLogP of 1.62, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 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 135616853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).