2-[5-bromo-4-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]-2-methoxyphenoxy]-N-(2-phenylethyl)acetamide

C29H25BrN6O4 — CID 168572579

About 2-[5-bromo-4-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]-2-methoxyphenoxy]-N-(2-phenylethyl)acetamide

2-[5-bromo-4-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]-2-methoxyphenoxy]-N-(2-phenylethyl)acetamide (PubChem CID 168572579) has the molecular formula C29H25BrN6O4 and a molecular weight of 601.46 g/mol. Its IUPAC name is 2-[5-bromo-4-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]-2-methoxyphenoxy]-N-(2-phenylethyl)acetamide.

Molecular Properties

• Compound Name: 2-[5-bromo-4-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]-2-methoxyphenoxy]-N-(2-phenylethyl)acetamide
• PubChem CID: 168572579
• Molecular Formula: C29H25BrN6O4
• Molecular Weight: 601.46 g/mol
• Exact Mass: 600.11
• IUPAC Name: 2-[5-bromo-4-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]-2-methoxyphenoxy]-N-(2-phenylethyl)acetamide
• SMILES: COc1cc(C=NNc2nc(-c3ccccc3)c(C#N)c(=O)[nH]2)c(Br)cc1OCC(=O)NCCc1ccccc1
• InChI: InChI=1S/C29H25BrN6O4/c1-39-24-14-21(23(30)15-25(24)40-18-26(37)32-13-12-19-8-4-2-5-9-19)17-33-36-29-34-27(20-10-6-3-7-11-20)22(16-31)28(38)35-29/h2-11,14-15,17H,12-13,18H2,1H3,(H,32,37)(H2,34,35,36,38)
• InChIKey: UIVCVAGVDJHGSP-UHFFFAOYSA-N
• XLogP: 4.26
• TPSA: 141.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	601.46
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyano_pyridone_B(27)', '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-[5-bromo-4-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]-2-methoxyphenoxy]-N-(2-phenylethyl)acetamide?

The IUPAC name of 2-[5-bromo-4-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]-2-methoxyphenoxy]-N-(2-phenylethyl)acetamide (CID 168572579) is 2-[5-bromo-4-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]-2-methoxyphenoxy]-N-(2-phenylethyl)acetamide.

What is the SMILES notation for 2-[5-bromo-4-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]-2-methoxyphenoxy]-N-(2-phenylethyl)acetamide?

The canonical SMILES for 2-[5-bromo-4-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]-2-methoxyphenoxy]-N-(2-phenylethyl)acetamide is COc1cc(C=NNc2nc(-c3ccccc3)c(C#N)c(=O)[nH]2)c(Br)cc1OCC(=O)NCCc1ccccc1.

What is the InChIKey of 2-[5-bromo-4-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]-2-methoxyphenoxy]-N-(2-phenylethyl)acetamide?

The InChIKey is UIVCVAGVDJHGSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25BrN6O4/c1-39-24-14-21(23(30)15-25(24)40-18-26(37)32-13-12-19-8-4-2-5-9-19)17-33-36-29-34-27(20-10-6-3-7-11-20)22(16-31)28(38)35-29/h2-11,14-15,17H,12-13,18H2,1H3,(H,32,37)(H2,34,35,36,38).

What are the key properties of 2-[5-bromo-4-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]-2-methoxyphenoxy]-N-(2-phenylethyl)acetamide?

2-[5-bromo-4-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]-2-methoxyphenoxy]-N-(2-phenylethyl)acetamide has a molecular weight of 601.46 g/mol, XLogP of 4.26, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-bromo-4-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]-2-methoxyphenoxy]-N-(2-phenylethyl)acetamide is sourced from PubChem (CID 168572579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).