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

C30H27ClN6O4 — CID 168572489

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

2-[5-chloro-4-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]-2-ethoxyphenoxy]-N-(2-phenylethyl)acetamide (PubChem CID 168572489) has the molecular formula C30H27ClN6O4 and a molecular weight of 571.04 g/mol. Its IUPAC name is 2-[5-chloro-4-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]-2-ethoxyphenoxy]-N-(2-phenylethyl)acetamide.

Molecular Properties

• Compound Name: 2-[5-chloro-4-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]-2-ethoxyphenoxy]-N-(2-phenylethyl)acetamide
• PubChem CID: 168572489
• Molecular Formula: C30H27ClN6O4
• Molecular Weight: 571.04 g/mol
• Exact Mass: 570.18
• IUPAC Name: 2-[5-chloro-4-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]-2-ethoxyphenoxy]-N-(2-phenylethyl)acetamide
• SMILES: CCOc1cc(C=NNc2nc(-c3ccccc3)c(C#N)c(=O)[nH]2)c(Cl)cc1OCC(=O)NCCc1ccccc1
• InChI: InChI=1S/C30H27ClN6O4/c1-2-40-25-15-22(24(31)16-26(25)41-19-27(38)33-14-13-20-9-5-3-6-10-20)18-34-37-30-35-28(21-11-7-4-8-12-21)23(17-32)29(39)36-30/h3-12,15-16,18H,2,13-14,19H2,1H3,(H,33,38)(H2,35,36,37,39)
• InChIKey: FFXLIXIAQKRLAI-UHFFFAOYSA-N
• XLogP: 4.54
• TPSA: 141.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.04
LogP ≤ 5	4.54
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-chloro-4-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]-2-ethoxyphenoxy]-N-(2-phenylethyl)acetamide?

The IUPAC name of 2-[5-chloro-4-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]-2-ethoxyphenoxy]-N-(2-phenylethyl)acetamide (CID 168572489) is 2-[5-chloro-4-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]-2-ethoxyphenoxy]-N-(2-phenylethyl)acetamide.

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

The canonical SMILES for 2-[5-chloro-4-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]-2-ethoxyphenoxy]-N-(2-phenylethyl)acetamide is CCOc1cc(C=NNc2nc(-c3ccccc3)c(C#N)c(=O)[nH]2)c(Cl)cc1OCC(=O)NCCc1ccccc1.

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

The InChIKey is FFXLIXIAQKRLAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27ClN6O4/c1-2-40-25-15-22(24(31)16-26(25)41-19-27(38)33-14-13-20-9-5-3-6-10-20)18-34-37-30-35-28(21-11-7-4-8-12-21)23(17-32)29(39)36-30/h3-12,15-16,18H,2,13-14,19H2,1H3,(H,33,38)(H2,35,36,37,39).

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

2-[5-chloro-4-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]-2-ethoxyphenoxy]-N-(2-phenylethyl)acetamide has a molecular weight of 571.04 g/mol, XLogP of 4.54, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-chloro-4-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]-2-ethoxyphenoxy]-N-(2-phenylethyl)acetamide is sourced from PubChem (CID 168572489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).