2-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)oxy]-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]acetamide

C18H22N8O7 — CID 45125653

About 2-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)oxy]-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]acetamide

2-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)oxy]-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]acetamide (PubChem CID 45125653) has the molecular formula C18H22N8O7 and a molecular weight of 462.42 g/mol. Its IUPAC name is 2-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)oxy]-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]acetamide.

Molecular Properties

• Compound Name: 2-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)oxy]-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]acetamide
• PubChem CID: 45125653
• Molecular Formula: C18H22N8O7
• Molecular Weight: 462.42 g/mol
• Exact Mass: 462.16
• IUPAC Name: 2-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)oxy]-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]acetamide
• SMILES: O=C(COc1nc(N2CCOCC2)nc(N2CCOCC2)n1)N/N=C/c1ccc([N+](=O)[O-])o1
• InChI: InChI=1S/C18H22N8O7/c27-14(23-19-11-13-1-2-15(33-13)26(28)29)12-32-18-21-16(24-3-7-30-8-4-24)20-17(22-18)25-5-9-31-10-6-25/h1-2,11H,3-10,12H2,(H,23,27)/b19-11+
• InChIKey: OCYJZCZSMYGISJ-YBFXNURJSA-N
• XLogP: -0.42
• TPSA: 170.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.42
LogP ≤ 5	-0.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)oxy]-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]acetamide?

The IUPAC name of 2-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)oxy]-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]acetamide (CID 45125653) is 2-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)oxy]-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]acetamide.

What is the SMILES notation for 2-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)oxy]-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]acetamide?

The canonical SMILES for 2-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)oxy]-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]acetamide is O=C(COc1nc(N2CCOCC2)nc(N2CCOCC2)n1)N/N=C/c1ccc([N+](=O)[O-])o1.

What is the InChIKey of 2-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)oxy]-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]acetamide?

The InChIKey is OCYJZCZSMYGISJ-YBFXNURJSA-N. The full InChI is InChI=1S/C18H22N8O7/c27-14(23-19-11-13-1-2-15(33-13)26(28)29)12-32-18-21-16(24-3-7-30-8-4-24)20-17(22-18)25-5-9-31-10-6-25/h1-2,11H,3-10,12H2,(H,23,27)/b19-11+.

What are the key properties of 2-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)oxy]-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]acetamide?

2-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)oxy]-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]acetamide has a molecular weight of 462.42 g/mol, XLogP of -0.42, 8 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)oxy]-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]acetamide is sourced from PubChem (CID 45125653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).