N-(4-bromo-2,3-dimethylphenyl)-2-[2-methoxy-4-[(Z)-2-(5-nitro-2,4-dioxo-1H-pyrimidin-6-yl)ethenyl]phenoxy]acetamide

C23H21BrN4O7 — CID 126312357

About N-(4-bromo-2,3-dimethylphenyl)-2-[2-methoxy-4-[(Z)-2-(5-nitro-2,4-dioxo-1H-pyrimidin-6-yl)ethenyl]phenoxy]acetamide

N-(4-bromo-2,3-dimethylphenyl)-2-[2-methoxy-4-[(Z)-2-(5-nitro-2,4-dioxo-1H-pyrimidin-6-yl)ethenyl]phenoxy]acetamide (PubChem CID 126312357) 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-[2-methoxy-4-[(Z)-2-(5-nitro-2,4-dioxo-1H-pyrimidin-6-yl)ethenyl]phenoxy]acetamide.

Molecular Properties

• Compound Name: N-(4-bromo-2,3-dimethylphenyl)-2-[2-methoxy-4-[(Z)-2-(5-nitro-2,4-dioxo-1H-pyrimidin-6-yl)ethenyl]phenoxy]acetamide
• PubChem CID: 126312357
• Molecular Formula: C23H21BrN4O7
• Molecular Weight: 545.35 g/mol
• Exact Mass: 544.06
• IUPAC Name: N-(4-bromo-2,3-dimethylphenyl)-2-[2-methoxy-4-[(Z)-2-(5-nitro-2,4-dioxo-1H-pyrimidin-6-yl)ethenyl]phenoxy]acetamide
• SMILES: COc1cc(/C=C\c2[nH]c(=O)[nH]c(=O)c2[N+](=O)[O-])ccc1OCC(=O)Nc1ccc(Br)c(C)c1C
• InChI: InChI=1S/C23H21BrN4O7/c1-12-13(2)16(8-6-15(12)24)25-20(29)11-35-18-9-5-14(10-19(18)34-3)4-7-17-21(28(32)33)22(30)27-23(31)26-17/h4-10H,11H2,1-3H3,(H,25,29)(H2,26,27,30,31)/b7-4-
• InChIKey: YYDCSYJYEGYHCA-DAXSKMNVSA-N
• XLogP: 3.55
• TPSA: 156.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.35
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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-[2-methoxy-4-[(Z)-2-(5-nitro-2,4-dioxo-1H-pyrimidin-6-yl)ethenyl]phenoxy]acetamide?

The IUPAC name of N-(4-bromo-2,3-dimethylphenyl)-2-[2-methoxy-4-[(Z)-2-(5-nitro-2,4-dioxo-1H-pyrimidin-6-yl)ethenyl]phenoxy]acetamide (CID 126312357) is N-(4-bromo-2,3-dimethylphenyl)-2-[2-methoxy-4-[(Z)-2-(5-nitro-2,4-dioxo-1H-pyrimidin-6-yl)ethenyl]phenoxy]acetamide.

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

The canonical SMILES for N-(4-bromo-2,3-dimethylphenyl)-2-[2-methoxy-4-[(Z)-2-(5-nitro-2,4-dioxo-1H-pyrimidin-6-yl)ethenyl]phenoxy]acetamide is COc1cc(/C=C\c2[nH]c(=O)[nH]c(=O)c2[N+](=O)[O-])ccc1OCC(=O)Nc1ccc(Br)c(C)c1C.

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

The InChIKey is YYDCSYJYEGYHCA-DAXSKMNVSA-N. The full InChI is InChI=1S/C23H21BrN4O7/c1-12-13(2)16(8-6-15(12)24)25-20(29)11-35-18-9-5-14(10-19(18)34-3)4-7-17-21(28(32)33)22(30)27-23(31)26-17/h4-10H,11H2,1-3H3,(H,25,29)(H2,26,27,30,31)/b7-4-.

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

N-(4-bromo-2,3-dimethylphenyl)-2-[2-methoxy-4-[(Z)-2-(5-nitro-2,4-dioxo-1H-pyrimidin-6-yl)ethenyl]phenoxy]acetamide has a molecular weight of 545.35 g/mol, XLogP of 3.55, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-bromo-2,3-dimethylphenyl)-2-[2-methoxy-4-[(Z)-2-(5-nitro-2,4-dioxo-1H-pyrimidin-6-yl)ethenyl]phenoxy]acetamide is sourced from PubChem (CID 126312357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).