2-[[5-bromo-3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]-N-[(E)-(5-bromo-2-hydroxy-3-iodophenyl)methylideneamino]acetamide

C18H15Br2IN4O4 — CID 135615771

About 2-[[5-bromo-3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]-N-[(E)-(5-bromo-2-hydroxy-3-iodophenyl)methylideneamino]acetamide

2-[[5-bromo-3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]-N-[(E)-(5-bromo-2-hydroxy-3-iodophenyl)methylideneamino]acetamide (PubChem CID 135615771) has the molecular formula C18H15Br2IN4O4 and a molecular weight of 638.05 g/mol. Its IUPAC name is 2-[[5-bromo-3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]-N-[(E)-(5-bromo-2-hydroxy-3-iodophenyl)methylideneamino]acetamide.

Molecular Properties

• Compound Name: 2-[[5-bromo-3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]-N-[(E)-(5-bromo-2-hydroxy-3-iodophenyl)methylideneamino]acetamide
• PubChem CID: 135615771
• Molecular Formula: C18H15Br2IN4O4
• Molecular Weight: 638.05 g/mol
• Exact Mass: 635.85
• IUPAC Name: 2-[[5-bromo-3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]-N-[(E)-(5-bromo-2-hydroxy-3-iodophenyl)methylideneamino]acetamide
• SMILES: COCc1c(Br)c(C)nc(OCC(=O)N/N=C/c2cc(Br)cc(I)c2O)c1C#N
• InChI: InChI=1S/C18H15Br2IN4O4/c1-9-16(20)13(7-28-2)12(5-22)18(24-9)29-8-15(26)25-23-6-10-3-11(19)4-14(21)17(10)27/h3-4,6,27H,7-8H2,1-2H3,(H,25,26)/b23-6+
• InChIKey: HRFDTPIQYFGWKN-TXNBCWFRSA-N
• XLogP: 3.77
• TPSA: 116.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	638.05
LogP ≤ 5	3.77
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': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[5-bromo-3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]-N-[(E)-(5-bromo-2-hydroxy-3-iodophenyl)methylideneamino]acetamide?

The IUPAC name of 2-[[5-bromo-3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]-N-[(E)-(5-bromo-2-hydroxy-3-iodophenyl)methylideneamino]acetamide (CID 135615771) is 2-[[5-bromo-3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]-N-[(E)-(5-bromo-2-hydroxy-3-iodophenyl)methylideneamino]acetamide.

What is the SMILES notation for 2-[[5-bromo-3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]-N-[(E)-(5-bromo-2-hydroxy-3-iodophenyl)methylideneamino]acetamide?

The canonical SMILES for 2-[[5-bromo-3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]-N-[(E)-(5-bromo-2-hydroxy-3-iodophenyl)methylideneamino]acetamide is COCc1c(Br)c(C)nc(OCC(=O)N/N=C/c2cc(Br)cc(I)c2O)c1C#N.

What is the InChIKey of 2-[[5-bromo-3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]-N-[(E)-(5-bromo-2-hydroxy-3-iodophenyl)methylideneamino]acetamide?

The InChIKey is HRFDTPIQYFGWKN-TXNBCWFRSA-N. The full InChI is InChI=1S/C18H15Br2IN4O4/c1-9-16(20)13(7-28-2)12(5-22)18(24-9)29-8-15(26)25-23-6-10-3-11(19)4-14(21)17(10)27/h3-4,6,27H,7-8H2,1-2H3,(H,25,26)/b23-6+.

What are the key properties of 2-[[5-bromo-3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]-N-[(E)-(5-bromo-2-hydroxy-3-iodophenyl)methylideneamino]acetamide?

2-[[5-bromo-3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]-N-[(E)-(5-bromo-2-hydroxy-3-iodophenyl)methylideneamino]acetamide has a molecular weight of 638.05 g/mol, XLogP of 3.77, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-bromo-3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]-N-[(E)-(5-bromo-2-hydroxy-3-iodophenyl)methylideneamino]acetamide is sourced from PubChem (CID 135615771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).