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

C27H21BrN6O3 — CID 168572510

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

2-[4-bromo-2-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]phenoxy]-N-(2-methylphenyl)acetamide (PubChem CID 168572510) has the molecular formula C27H21BrN6O3 and a molecular weight of 557.41 g/mol. Its IUPAC name is 2-[4-bromo-2-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]phenoxy]-N-(2-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-bromo-2-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]phenoxy]-N-(2-methylphenyl)acetamide
• PubChem CID: 168572510
• Molecular Formula: C27H21BrN6O3
• Molecular Weight: 557.41 g/mol
• Exact Mass: 556.09
• IUPAC Name: 2-[4-bromo-2-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]phenoxy]-N-(2-methylphenyl)acetamide
• SMILES: Cc1ccccc1NC(=O)COc1ccc(Br)cc1C=NNc1nc(-c2ccccc2)c(C#N)c(=O)[nH]1
• InChI: InChI=1S/C27H21BrN6O3/c1-17-7-5-6-10-22(17)31-24(35)16-37-23-12-11-20(28)13-19(23)15-30-34-27-32-25(18-8-3-2-4-9-18)21(14-29)26(36)33-27/h2-13,15H,16H2,1H3,(H,31,35)(H2,32,33,34,36)
• InChIKey: VBXYZSHVYKKLFE-UHFFFAOYSA-N
• XLogP: 4.84
• TPSA: 132.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.41
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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

The IUPAC name of 2-[4-bromo-2-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]phenoxy]-N-(2-methylphenyl)acetamide (CID 168572510) is 2-[4-bromo-2-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]phenoxy]-N-(2-methylphenyl)acetamide.

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

The canonical SMILES for 2-[4-bromo-2-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]phenoxy]-N-(2-methylphenyl)acetamide is Cc1ccccc1NC(=O)COc1ccc(Br)cc1C=NNc1nc(-c2ccccc2)c(C#N)c(=O)[nH]1.

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

The InChIKey is VBXYZSHVYKKLFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21BrN6O3/c1-17-7-5-6-10-22(17)31-24(35)16-37-23-12-11-20(28)13-19(23)15-30-34-27-32-25(18-8-3-2-4-9-18)21(14-29)26(36)33-27/h2-13,15H,16H2,1H3,(H,31,35)(H2,32,33,34,36).

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

2-[4-bromo-2-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]phenoxy]-N-(2-methylphenyl)acetamide has a molecular weight of 557.41 g/mol, XLogP of 4.84, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-bromo-2-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]phenoxy]-N-(2-methylphenyl)acetamide is sourced from PubChem (CID 168572510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).