2-[(E)-2-[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one

C21H17BrFN3O6 — CID 126338946

About 2-[(E)-2-[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one

2-[(E)-2-[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one (PubChem CID 126338946) has the molecular formula C21H17BrFN3O6 and a molecular weight of 506.28 g/mol. Its IUPAC name is 2-[(E)-2-[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one.

Molecular Properties

• Compound Name: 2-[(E)-2-[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one
• PubChem CID: 126338946
• Molecular Formula: C21H17BrFN3O6
• Molecular Weight: 506.28 g/mol
• Exact Mass: 505.03
• IUPAC Name: 2-[(E)-2-[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one
• SMILES: CCOc1cc(/C=C/c2nc(O)c([N+](=O)[O-])c(=O)[nH]2)cc(Br)c1OCc1ccccc1F
• InChI: InChI=1S/C21H17BrFN3O6/c1-2-31-16-10-12(7-8-17-24-20(27)18(26(29)30)21(28)25-17)9-14(22)19(16)32-11-13-5-3-4-6-15(13)23/h3-10H,2,11H2,1H3,(H2,24,25,27,28)/b8-7+
• InChIKey: RIHKVFCJJWUQMT-BQYQJAHWSA-N
• XLogP: 4.43
• TPSA: 127.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.28
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	2
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 2-[(E)-2-[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one?

The IUPAC name of 2-[(E)-2-[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one (CID 126338946) is 2-[(E)-2-[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one.

What is the SMILES notation for 2-[(E)-2-[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one?

The canonical SMILES for 2-[(E)-2-[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one is CCOc1cc(/C=C/c2nc(O)c([N+](=O)[O-])c(=O)[nH]2)cc(Br)c1OCc1ccccc1F.

What is the InChIKey of 2-[(E)-2-[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one?

The InChIKey is RIHKVFCJJWUQMT-BQYQJAHWSA-N. The full InChI is InChI=1S/C21H17BrFN3O6/c1-2-31-16-10-12(7-8-17-24-20(27)18(26(29)30)21(28)25-17)9-14(22)19(16)32-11-13-5-3-4-6-15(13)23/h3-10H,2,11H2,1H3,(H2,24,25,27,28)/b8-7+.

What are the key properties of 2-[(E)-2-[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one?

2-[(E)-2-[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one has a molecular weight of 506.28 g/mol, XLogP of 4.43, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(E)-2-[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one is sourced from PubChem (CID 126338946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).