1-(azetidin-1-yl)-2-[(5-fluoro-6-propylpyrimidin-4-yl)amino]ethanone;3-fluoroprop-1-ene;trifluoro(methoxy)methane

C17H25F5N4O2 — CID 178126980

About 1-(azetidin-1-yl)-2-[(5-fluoro-6-propylpyrimidin-4-yl)amino]ethanone;3-fluoroprop-1-ene;trifluoro(methoxy)methane

1-(azetidin-1-yl)-2-[(5-fluoro-6-propylpyrimidin-4-yl)amino]ethanone;3-fluoroprop-1-ene;trifluoro(methoxy)methane (PubChem CID 178126980) has the molecular formula C17H25F5N4O2 and a molecular weight of 412.40 g/mol. Its IUPAC name is 1-(azetidin-1-yl)-2-[(5-fluoro-6-propylpyrimidin-4-yl)amino]ethanone;3-fluoroprop-1-ene;trifluoro(methoxy)methane.

Molecular Properties

• Compound Name: 1-(azetidin-1-yl)-2-[(5-fluoro-6-propylpyrimidin-4-yl)amino]ethanone;3-fluoroprop-1-ene;trifluoro(methoxy)methane
• PubChem CID: 178126980
• Molecular Formula: C17H25F5N4O2
• Molecular Weight: 412.40 g/mol
• Exact Mass: 412.19
• IUPAC Name: 1-(azetidin-1-yl)-2-[(5-fluoro-6-propylpyrimidin-4-yl)amino]ethanone;3-fluoroprop-1-ene;trifluoro(methoxy)methane
• SMILES: C=CCF.CCCc1ncnc(NCC(=O)N2CCC2)c1F.COC(F)(F)F
• InChI: InChI=1S/C12H17FN4O.C3H5F.C2H3F3O/c1-2-4-9-11(13)12(16-8-15-9)14-7-10(18)17-5-3-6-17;1-2-3-4;1-6-2(3,4)5/h8H,2-7H2,1H3,(H,14,15,16);2H,1,3H2;1H3
• InChIKey: VWSMHGXJCJUJKV-UHFFFAOYSA-N
• XLogP: 3.51
• TPSA: 67.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	412.40
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(azetidin-1-yl)-2-[(5-fluoro-6-propylpyrimidin-4-yl)amino]ethanone;3-fluoroprop-1-ene;trifluoro(methoxy)methane?

The IUPAC name of 1-(azetidin-1-yl)-2-[(5-fluoro-6-propylpyrimidin-4-yl)amino]ethanone;3-fluoroprop-1-ene;trifluoro(methoxy)methane (CID 178126980) is 1-(azetidin-1-yl)-2-[(5-fluoro-6-propylpyrimidin-4-yl)amino]ethanone;3-fluoroprop-1-ene;trifluoro(methoxy)methane.

What is the SMILES notation for 1-(azetidin-1-yl)-2-[(5-fluoro-6-propylpyrimidin-4-yl)amino]ethanone;3-fluoroprop-1-ene;trifluoro(methoxy)methane?

The canonical SMILES for 1-(azetidin-1-yl)-2-[(5-fluoro-6-propylpyrimidin-4-yl)amino]ethanone;3-fluoroprop-1-ene;trifluoro(methoxy)methane is C=CCF.CCCc1ncnc(NCC(=O)N2CCC2)c1F.COC(F)(F)F.

What is the InChIKey of 1-(azetidin-1-yl)-2-[(5-fluoro-6-propylpyrimidin-4-yl)amino]ethanone;3-fluoroprop-1-ene;trifluoro(methoxy)methane?

The InChIKey is VWSMHGXJCJUJKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FN4O.C3H5F.C2H3F3O/c1-2-4-9-11(13)12(16-8-15-9)14-7-10(18)17-5-3-6-17;1-2-3-4;1-6-2(3,4)5/h8H,2-7H2,1H3,(H,14,15,16);2H,1,3H2;1H3.

What are the key properties of 1-(azetidin-1-yl)-2-[(5-fluoro-6-propylpyrimidin-4-yl)amino]ethanone;3-fluoroprop-1-ene;trifluoro(methoxy)methane?

1-(azetidin-1-yl)-2-[(5-fluoro-6-propylpyrimidin-4-yl)amino]ethanone;3-fluoroprop-1-ene;trifluoro(methoxy)methane has a molecular weight of 412.40 g/mol, XLogP of 3.51, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(azetidin-1-yl)-2-[(5-fluoro-6-propylpyrimidin-4-yl)amino]ethanone;3-fluoroprop-1-ene;trifluoro(methoxy)methane is sourced from PubChem (CID 178126980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).