5-bromo-4-[2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]ethoxy]-1H-pyridazin-6-one

C18H20BrF3N6O4 — CID 146231730

About 5-bromo-4-[2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]ethoxy]-1H-pyridazin-6-one

5-bromo-4-[2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]ethoxy]-1H-pyridazin-6-one (PubChem CID 146231730) has the molecular formula C18H20BrF3N6O4 and a molecular weight of 521.29 g/mol. Its IUPAC name is 5-bromo-4-[2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]ethoxy]-1H-pyridazin-6-one.

Molecular Properties

• Compound Name: 5-bromo-4-[2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]ethoxy]-1H-pyridazin-6-one
• PubChem CID: 146231730
• Molecular Formula: C18H20BrF3N6O4
• Molecular Weight: 521.29 g/mol
• Exact Mass: 520.07
• IUPAC Name: 5-bromo-4-[2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]ethoxy]-1H-pyridazin-6-one
• SMILES: O=C(CCOCCOc1cn[nH]c(=O)c1Br)N1CCN(c2ncc(C(F)(F)F)cn2)CC1
• InChI: InChI=1S/C18H20BrF3N6O4/c19-15-13(11-25-26-16(15)30)32-8-7-31-6-1-14(29)27-2-4-28(5-3-27)17-23-9-12(10-24-17)18(20,21)22/h9-11H,1-8H2,(H,26,30)
• InChIKey: ZRWCRQSNYPIBDX-UHFFFAOYSA-N
• XLogP: 1.48
• TPSA: 113.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.29
LogP ≤ 5	1.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-[2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]ethoxy]-1H-pyridazin-6-one?

The IUPAC name of 5-bromo-4-[2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]ethoxy]-1H-pyridazin-6-one (CID 146231730) is 5-bromo-4-[2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]ethoxy]-1H-pyridazin-6-one.

What is the SMILES notation for 5-bromo-4-[2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]ethoxy]-1H-pyridazin-6-one?

The canonical SMILES for 5-bromo-4-[2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]ethoxy]-1H-pyridazin-6-one is O=C(CCOCCOc1cn[nH]c(=O)c1Br)N1CCN(c2ncc(C(F)(F)F)cn2)CC1.

What is the InChIKey of 5-bromo-4-[2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]ethoxy]-1H-pyridazin-6-one?

The InChIKey is ZRWCRQSNYPIBDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrF3N6O4/c19-15-13(11-25-26-16(15)30)32-8-7-31-6-1-14(29)27-2-4-28(5-3-27)17-23-9-12(10-24-17)18(20,21)22/h9-11H,1-8H2,(H,26,30).

What are the key properties of 5-bromo-4-[2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]ethoxy]-1H-pyridazin-6-one?

5-bromo-4-[2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]ethoxy]-1H-pyridazin-6-one has a molecular weight of 521.29 g/mol, XLogP of 1.48, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-4-[2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]ethoxy]-1H-pyridazin-6-one is sourced from PubChem (CID 146231730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).