2-[2-(azepan-1-yl)-6-methylpyrimidin-4-yl]oxy-N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]acetamide

C20H23Br2N5O3 — CID 5058017

About 2-[2-(azepan-1-yl)-6-methylpyrimidin-4-yl]oxy-N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]acetamide

2-[2-(azepan-1-yl)-6-methylpyrimidin-4-yl]oxy-N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]acetamide (PubChem CID 5058017) has the molecular formula C20H23Br2N5O3 and a molecular weight of 541.24 g/mol. Its IUPAC name is 2-[2-(azepan-1-yl)-6-methylpyrimidin-4-yl]oxy-N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]acetamide.

Molecular Properties

• Compound Name: 2-[2-(azepan-1-yl)-6-methylpyrimidin-4-yl]oxy-N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]acetamide
• PubChem CID: 5058017
• Molecular Formula: C20H23Br2N5O3
• Molecular Weight: 541.24 g/mol
• Exact Mass: 539.02
• IUPAC Name: 2-[2-(azepan-1-yl)-6-methylpyrimidin-4-yl]oxy-N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]acetamide
• SMILES: Cc1cc(OCC(=O)NN=Cc2cc(Br)cc(Br)c2O)nc(N2CCCCCC2)n1
• InChI: InChI=1S/C20H23Br2N5O3/c1-13-8-18(25-20(24-13)27-6-4-2-3-5-7-27)30-12-17(28)26-23-11-14-9-15(21)10-16(22)19(14)29/h8-11,29H,2-7,12H2,1H3,(H,26,28)
• InChIKey: UHRNTHXSGJRJIK-UHFFFAOYSA-N
• XLogP: 3.93
• TPSA: 99.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.24
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-(azepan-1-yl)-6-methylpyrimidin-4-yl]oxy-N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]acetamide?

The IUPAC name of 2-[2-(azepan-1-yl)-6-methylpyrimidin-4-yl]oxy-N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]acetamide (CID 5058017) is 2-[2-(azepan-1-yl)-6-methylpyrimidin-4-yl]oxy-N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]acetamide.

What is the SMILES notation for 2-[2-(azepan-1-yl)-6-methylpyrimidin-4-yl]oxy-N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]acetamide?

The canonical SMILES for 2-[2-(azepan-1-yl)-6-methylpyrimidin-4-yl]oxy-N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]acetamide is Cc1cc(OCC(=O)NN=Cc2cc(Br)cc(Br)c2O)nc(N2CCCCCC2)n1.

What is the InChIKey of 2-[2-(azepan-1-yl)-6-methylpyrimidin-4-yl]oxy-N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]acetamide?

The InChIKey is UHRNTHXSGJRJIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23Br2N5O3/c1-13-8-18(25-20(24-13)27-6-4-2-3-5-7-27)30-12-17(28)26-23-11-14-9-15(21)10-16(22)19(14)29/h8-11,29H,2-7,12H2,1H3,(H,26,28).

What are the key properties of 2-[2-(azepan-1-yl)-6-methylpyrimidin-4-yl]oxy-N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]acetamide?

2-[2-(azepan-1-yl)-6-methylpyrimidin-4-yl]oxy-N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]acetamide has a molecular weight of 541.24 g/mol, XLogP of 3.93, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(azepan-1-yl)-6-methylpyrimidin-4-yl]oxy-N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 5058017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).