6-[(E)-2-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]ethenyl]-5-nitro-1H-pyrimidine-2,4-dione

C21H16BrCl2N3O6 — CID 126324358

About 6-[(E)-2-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]ethenyl]-5-nitro-1H-pyrimidine-2,4-dione

6-[(E)-2-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]ethenyl]-5-nitro-1H-pyrimidine-2,4-dione (PubChem CID 126324358) has the molecular formula C21H16BrCl2N3O6 and a molecular weight of 557.18 g/mol. Its IUPAC name is 6-[(E)-2-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]ethenyl]-5-nitro-1H-pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 6-[(E)-2-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]ethenyl]-5-nitro-1H-pyrimidine-2,4-dione
• PubChem CID: 126324358
• Molecular Formula: C21H16BrCl2N3O6
• Molecular Weight: 557.18 g/mol
• Exact Mass: 554.96
• IUPAC Name: 6-[(E)-2-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]ethenyl]-5-nitro-1H-pyrimidine-2,4-dione
• SMILES: CCOc1cc(/C=C/c2[nH]c(=O)[nH]c(=O)c2[N+](=O)[O-])cc(Br)c1OCc1ccc(Cl)cc1Cl
• InChI: InChI=1S/C21H16BrCl2N3O6/c1-2-32-17-8-11(3-6-16-18(27(30)31)20(28)26-21(29)25-16)7-14(22)19(17)33-10-12-4-5-13(23)9-15(12)24/h3-9H,2,10H2,1H3,(H2,25,26,28,29)/b6-3+
• InChIKey: XRSAUBFPXZZGMN-ZZXKWVIFSA-N
• XLogP: 5.19
• TPSA: 127.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.18
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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 6-[(E)-2-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]ethenyl]-5-nitro-1H-pyrimidine-2,4-dione?

The IUPAC name of 6-[(E)-2-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]ethenyl]-5-nitro-1H-pyrimidine-2,4-dione (CID 126324358) is 6-[(E)-2-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]ethenyl]-5-nitro-1H-pyrimidine-2,4-dione.

What is the SMILES notation for 6-[(E)-2-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]ethenyl]-5-nitro-1H-pyrimidine-2,4-dione?

The canonical SMILES for 6-[(E)-2-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]ethenyl]-5-nitro-1H-pyrimidine-2,4-dione is CCOc1cc(/C=C/c2[nH]c(=O)[nH]c(=O)c2[N+](=O)[O-])cc(Br)c1OCc1ccc(Cl)cc1Cl.

What is the InChIKey of 6-[(E)-2-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]ethenyl]-5-nitro-1H-pyrimidine-2,4-dione?

The InChIKey is XRSAUBFPXZZGMN-ZZXKWVIFSA-N. The full InChI is InChI=1S/C21H16BrCl2N3O6/c1-2-32-17-8-11(3-6-16-18(27(30)31)20(28)26-21(29)25-16)7-14(22)19(17)33-10-12-4-5-13(23)9-15(12)24/h3-9H,2,10H2,1H3,(H2,25,26,28,29)/b6-3+.

What are the key properties of 6-[(E)-2-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]ethenyl]-5-nitro-1H-pyrimidine-2,4-dione?

6-[(E)-2-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]ethenyl]-5-nitro-1H-pyrimidine-2,4-dione has a molecular weight of 557.18 g/mol, XLogP of 5.19, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(E)-2-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]ethenyl]-5-nitro-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 126324358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).