4-[3-[[2-[[2-[2-(dimethylamino)ethyl]-1,3-oxazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one

C20H28F3N7O3 — CID 155270024

About 4-[3-[[2-[[2-[2-(dimethylamino)ethyl]-1,3-oxazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one

4-[3-[[2-[[2-[2-(dimethylamino)ethyl]-1,3-oxazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one (PubChem CID 155270024) has the molecular formula C20H28F3N7O3 and a molecular weight of 471.48 g/mol. Its IUPAC name is 4-[3-[[2-[[2-[2-(dimethylamino)ethyl]-1,3-oxazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one.

Molecular Properties

• Compound Name: 4-[3-[[2-[[2-[2-(dimethylamino)ethyl]-1,3-oxazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one
• PubChem CID: 155270024
• Molecular Formula: C20H28F3N7O3
• Molecular Weight: 471.48 g/mol
• Exact Mass: 471.22
• IUPAC Name: 4-[3-[[2-[[2-[2-(dimethylamino)ethyl]-1,3-oxazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one
• SMILES: CN(C)CCc1nc(Nc2ncc(C(F)(F)F)c(NCCCN3CCOCCC3=O)n2)co1
• InChI: InChI=1S/C20H28F3N7O3/c1-29(2)8-4-16-26-15(13-33-16)27-19-25-12-14(20(21,22)23)18(28-19)24-6-3-7-30-9-11-32-10-5-17(30)31/h12-13H,3-11H2,1-2H3,(H2,24,25,27,28)
• InChIKey: JFHSATUTXMEKHJ-UHFFFAOYSA-N
• XLogP: 2.38
• TPSA: 108.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	471.48
LogP ≤ 5	2.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[2-[[2-[2-(dimethylamino)ethyl]-1,3-oxazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one?

The IUPAC name of 4-[3-[[2-[[2-[2-(dimethylamino)ethyl]-1,3-oxazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one (CID 155270024) is 4-[3-[[2-[[2-[2-(dimethylamino)ethyl]-1,3-oxazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one.

What is the SMILES notation for 4-[3-[[2-[[2-[2-(dimethylamino)ethyl]-1,3-oxazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one?

The canonical SMILES for 4-[3-[[2-[[2-[2-(dimethylamino)ethyl]-1,3-oxazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one is CN(C)CCc1nc(Nc2ncc(C(F)(F)F)c(NCCCN3CCOCCC3=O)n2)co1.

What is the InChIKey of 4-[3-[[2-[[2-[2-(dimethylamino)ethyl]-1,3-oxazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one?

The InChIKey is JFHSATUTXMEKHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28F3N7O3/c1-29(2)8-4-16-26-15(13-33-16)27-19-25-12-14(20(21,22)23)18(28-19)24-6-3-7-30-9-11-32-10-5-17(30)31/h12-13H,3-11H2,1-2H3,(H2,24,25,27,28).

What are the key properties of 4-[3-[[2-[[2-[2-(dimethylamino)ethyl]-1,3-oxazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one?

4-[3-[[2-[[2-[2-(dimethylamino)ethyl]-1,3-oxazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one has a molecular weight of 471.48 g/mol, XLogP of 2.38, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[[2-[[2-[2-(dimethylamino)ethyl]-1,3-oxazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one is sourced from PubChem (CID 155270024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).