2-methoxyethyl N-[2-oxo-1-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]pyrimidin-4-yl]carbamate

C25H27F3N6O6 — CID 118622171

About 2-methoxyethyl N-[2-oxo-1-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]pyrimidin-4-yl]carbamate

2-methoxyethyl N-[2-oxo-1-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]pyrimidin-4-yl]carbamate (PubChem CID 118622171) has the molecular formula C25H27F3N6O6 and a molecular weight of 564.52 g/mol. Its IUPAC name is 2-methoxyethyl N-[2-oxo-1-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]pyrimidin-4-yl]carbamate.

Molecular Properties

• Compound Name: 2-methoxyethyl N-[2-oxo-1-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]pyrimidin-4-yl]carbamate
• PubChem CID: 118622171
• Molecular Formula: C25H27F3N6O6
• Molecular Weight: 564.52 g/mol
• Exact Mass: 564.19
• IUPAC Name: 2-methoxyethyl N-[2-oxo-1-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]pyrimidin-4-yl]carbamate
• SMILES: COCCOC(=O)Nc1ccn(CCCCc2ccc(NC(=O)Cc3cccc(OC(F)(F)F)c3)nn2)c(=O)n1
• InChI: InChI=1S/C25H27F3N6O6/c1-38-13-14-39-24(37)31-20-10-12-34(23(36)30-20)11-3-2-6-18-8-9-21(33-32-18)29-22(35)16-17-5-4-7-19(15-17)40-25(26,27)28/h4-5,7-10,12,15H,2-3,6,11,13-14,16H2,1H3,(H,29,33,35)(H,30,31,36,37)
• InChIKey: JFSLRJWYVJLVCT-UHFFFAOYSA-N
• XLogP: 3.33
• TPSA: 146.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.52
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl N-[2-oxo-1-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]pyrimidin-4-yl]carbamate?

The IUPAC name of 2-methoxyethyl N-[2-oxo-1-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]pyrimidin-4-yl]carbamate (CID 118622171) is 2-methoxyethyl N-[2-oxo-1-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]pyrimidin-4-yl]carbamate.

What is the SMILES notation for 2-methoxyethyl N-[2-oxo-1-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]pyrimidin-4-yl]carbamate?

The canonical SMILES for 2-methoxyethyl N-[2-oxo-1-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]pyrimidin-4-yl]carbamate is COCCOC(=O)Nc1ccn(CCCCc2ccc(NC(=O)Cc3cccc(OC(F)(F)F)c3)nn2)c(=O)n1.

What is the InChIKey of 2-methoxyethyl N-[2-oxo-1-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]pyrimidin-4-yl]carbamate?

The InChIKey is JFSLRJWYVJLVCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F3N6O6/c1-38-13-14-39-24(37)31-20-10-12-34(23(36)30-20)11-3-2-6-18-8-9-21(33-32-18)29-22(35)16-17-5-4-7-19(15-17)40-25(26,27)28/h4-5,7-10,12,15H,2-3,6,11,13-14,16H2,1H3,(H,29,33,35)(H,30,31,36,37).

What are the key properties of 2-methoxyethyl N-[2-oxo-1-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]pyrimidin-4-yl]carbamate?

2-methoxyethyl N-[2-oxo-1-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]pyrimidin-4-yl]carbamate has a molecular weight of 564.52 g/mol, XLogP of 3.33, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxyethyl N-[2-oxo-1-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]pyrimidin-4-yl]carbamate is sourced from PubChem (CID 118622171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).