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

C26H19BrN6O3 — CID 168572516

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

2-[4-bromo-2-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]phenoxy]-N-phenylacetamide (PubChem CID 168572516) has the molecular formula C26H19BrN6O3 and a molecular weight of 543.38 g/mol. Its IUPAC name is 2-[4-bromo-2-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]phenoxy]-N-phenylacetamide.

Molecular Properties

• Compound Name: 2-[4-bromo-2-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]phenoxy]-N-phenylacetamide
• PubChem CID: 168572516
• Molecular Formula: C26H19BrN6O3
• Molecular Weight: 543.38 g/mol
• Exact Mass: 542.07
• IUPAC Name: 2-[4-bromo-2-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]phenoxy]-N-phenylacetamide
• SMILES: N#Cc1c(-c2ccccc2)nc(NN=Cc2cc(Br)ccc2OCC(=O)Nc2ccccc2)[nH]c1=O
• InChI: InChI=1S/C26H19BrN6O3/c27-19-11-12-22(36-16-23(34)30-20-9-5-2-6-10-20)18(13-19)15-29-33-26-31-24(17-7-3-1-4-8-17)21(14-28)25(35)32-26/h1-13,15H,16H2,(H,30,34)(H2,31,32,33,35)
• InChIKey: UZGYNYBLTLROIC-UHFFFAOYSA-N
• XLogP: 4.53
• TPSA: 132.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.38
LogP ≤ 5	4.53
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-phenylacetamide?

The IUPAC name of 2-[4-bromo-2-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]phenoxy]-N-phenylacetamide (CID 168572516) is 2-[4-bromo-2-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]phenoxy]-N-phenylacetamide.

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

The canonical SMILES for 2-[4-bromo-2-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]phenoxy]-N-phenylacetamide is N#Cc1c(-c2ccccc2)nc(NN=Cc2cc(Br)ccc2OCC(=O)Nc2ccccc2)[nH]c1=O.

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

The InChIKey is UZGYNYBLTLROIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19BrN6O3/c27-19-11-12-22(36-16-23(34)30-20-9-5-2-6-10-20)18(13-19)15-29-33-26-31-24(17-7-3-1-4-8-17)21(14-28)25(35)32-26/h1-13,15H,16H2,(H,30,34)(H2,31,32,33,35).

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

2-[4-bromo-2-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]phenoxy]-N-phenylacetamide has a molecular weight of 543.38 g/mol, XLogP of 4.53, 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-phenylacetamide is sourced from PubChem (CID 168572516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).