N-(4-bromo-2,3-dimethylphenyl)-2-[4-[(Z)-2-(4-hydroxy-5-nitro-6-oxo-1H-pyrimidin-2-yl)ethenyl]-2-methoxyphenoxy]acetamide

C23H21BrN4O7 — CID 126345108

About N-(4-bromo-2,3-dimethylphenyl)-2-[4-[(Z)-2-(4-hydroxy-5-nitro-6-oxo-1H-pyrimidin-2-yl)ethenyl]-2-methoxyphenoxy]acetamide

N-(4-bromo-2,3-dimethylphenyl)-2-[4-[(Z)-2-(4-hydroxy-5-nitro-6-oxo-1H-pyrimidin-2-yl)ethenyl]-2-methoxyphenoxy]acetamide (PubChem CID 126345108) has the molecular formula C23H21BrN4O7 and a molecular weight of 545.35 g/mol. Its IUPAC name is N-(4-bromo-2,3-dimethylphenyl)-2-[4-[(Z)-2-(4-hydroxy-5-nitro-6-oxo-1H-pyrimidin-2-yl)ethenyl]-2-methoxyphenoxy]acetamide.

Molecular Properties

• Compound Name: N-(4-bromo-2,3-dimethylphenyl)-2-[4-[(Z)-2-(4-hydroxy-5-nitro-6-oxo-1H-pyrimidin-2-yl)ethenyl]-2-methoxyphenoxy]acetamide
• PubChem CID: 126345108
• Molecular Formula: C23H21BrN4O7
• Molecular Weight: 545.35 g/mol
• Exact Mass: 544.06
• IUPAC Name: N-(4-bromo-2,3-dimethylphenyl)-2-[4-[(Z)-2-(4-hydroxy-5-nitro-6-oxo-1H-pyrimidin-2-yl)ethenyl]-2-methoxyphenoxy]acetamide
• SMILES: COc1cc(/C=C\c2nc(O)c([N+](=O)[O-])c(=O)[nH]2)ccc1OCC(=O)Nc1ccc(Br)c(C)c1C
• InChI: InChI=1S/C23H21BrN4O7/c1-12-13(2)16(7-6-15(12)24)25-20(29)11-35-17-8-4-14(10-18(17)34-3)5-9-19-26-22(30)21(28(32)33)23(31)27-19/h4-10H,11H2,1-3H3,(H,25,29)(H2,26,27,30,31)/b9-5-
• InChIKey: CRYFSXZONWGOSF-UITAMQMPSA-N
• XLogP: 3.96
• TPSA: 156.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.35
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2,3-dimethylphenyl)-2-[4-[(Z)-2-(4-hydroxy-5-nitro-6-oxo-1H-pyrimidin-2-yl)ethenyl]-2-methoxyphenoxy]acetamide?

The IUPAC name of N-(4-bromo-2,3-dimethylphenyl)-2-[4-[(Z)-2-(4-hydroxy-5-nitro-6-oxo-1H-pyrimidin-2-yl)ethenyl]-2-methoxyphenoxy]acetamide (CID 126345108) is N-(4-bromo-2,3-dimethylphenyl)-2-[4-[(Z)-2-(4-hydroxy-5-nitro-6-oxo-1H-pyrimidin-2-yl)ethenyl]-2-methoxyphenoxy]acetamide.

What is the SMILES notation for N-(4-bromo-2,3-dimethylphenyl)-2-[4-[(Z)-2-(4-hydroxy-5-nitro-6-oxo-1H-pyrimidin-2-yl)ethenyl]-2-methoxyphenoxy]acetamide?

The canonical SMILES for N-(4-bromo-2,3-dimethylphenyl)-2-[4-[(Z)-2-(4-hydroxy-5-nitro-6-oxo-1H-pyrimidin-2-yl)ethenyl]-2-methoxyphenoxy]acetamide is COc1cc(/C=C\c2nc(O)c([N+](=O)[O-])c(=O)[nH]2)ccc1OCC(=O)Nc1ccc(Br)c(C)c1C.

What is the InChIKey of N-(4-bromo-2,3-dimethylphenyl)-2-[4-[(Z)-2-(4-hydroxy-5-nitro-6-oxo-1H-pyrimidin-2-yl)ethenyl]-2-methoxyphenoxy]acetamide?

The InChIKey is CRYFSXZONWGOSF-UITAMQMPSA-N. The full InChI is InChI=1S/C23H21BrN4O7/c1-12-13(2)16(7-6-15(12)24)25-20(29)11-35-17-8-4-14(10-18(17)34-3)5-9-19-26-22(30)21(28(32)33)23(31)27-19/h4-10H,11H2,1-3H3,(H,25,29)(H2,26,27,30,31)/b9-5-.

What are the key properties of N-(4-bromo-2,3-dimethylphenyl)-2-[4-[(Z)-2-(4-hydroxy-5-nitro-6-oxo-1H-pyrimidin-2-yl)ethenyl]-2-methoxyphenoxy]acetamide?

N-(4-bromo-2,3-dimethylphenyl)-2-[4-[(Z)-2-(4-hydroxy-5-nitro-6-oxo-1H-pyrimidin-2-yl)ethenyl]-2-methoxyphenoxy]acetamide has a molecular weight of 545.35 g/mol, XLogP of 3.96, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-bromo-2,3-dimethylphenyl)-2-[4-[(Z)-2-(4-hydroxy-5-nitro-6-oxo-1H-pyrimidin-2-yl)ethenyl]-2-methoxyphenoxy]acetamide is sourced from PubChem (CID 126345108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).