3-[3-[[2-[[2-(4-methylpiperazine-1-carbonyl)-1,3-oxazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one

C21H27F3N8O4 — CID 155270128

About 3-[3-[[2-[[2-(4-methylpiperazine-1-carbonyl)-1,3-oxazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one

3-[3-[[2-[[2-(4-methylpiperazine-1-carbonyl)-1,3-oxazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one (PubChem CID 155270128) has the molecular formula C21H27F3N8O4 and a molecular weight of 512.49 g/mol. Its IUPAC name is 3-[3-[[2-[[2-(4-methylpiperazine-1-carbonyl)-1,3-oxazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one.

Molecular Properties

• Compound Name: 3-[3-[[2-[[2-(4-methylpiperazine-1-carbonyl)-1,3-oxazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one
• PubChem CID: 155270128
• Molecular Formula: C21H27F3N8O4
• Molecular Weight: 512.49 g/mol
• Exact Mass: 512.21
• IUPAC Name: 3-[3-[[2-[[2-(4-methylpiperazine-1-carbonyl)-1,3-oxazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one
• SMILES: CN1CCN(C(=O)c2nc(Nc3ncc(C(F)(F)F)c(NCCCN4CCCOC4=O)n3)co2)CC1
• InChI: InChI=1S/C21H27F3N8O4/c1-30-7-9-31(10-8-30)18(33)17-27-15(13-36-17)28-19-26-12-14(21(22,23)24)16(29-19)25-4-2-5-32-6-3-11-35-20(32)34/h12-13H,2-11H2,1H3,(H2,25,26,28,29)
• InChIKey: CWHZKKWJZSRLNV-UHFFFAOYSA-N
• XLogP: 2.26
• TPSA: 128.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.49
LogP ≤ 5	2.26
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 3-[3-[[2-[[2-(4-methylpiperazine-1-carbonyl)-1,3-oxazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one?

The IUPAC name of 3-[3-[[2-[[2-(4-methylpiperazine-1-carbonyl)-1,3-oxazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one (CID 155270128) is 3-[3-[[2-[[2-(4-methylpiperazine-1-carbonyl)-1,3-oxazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one.

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

The canonical SMILES for 3-[3-[[2-[[2-(4-methylpiperazine-1-carbonyl)-1,3-oxazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one is CN1CCN(C(=O)c2nc(Nc3ncc(C(F)(F)F)c(NCCCN4CCCOC4=O)n3)co2)CC1.

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

The InChIKey is CWHZKKWJZSRLNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27F3N8O4/c1-30-7-9-31(10-8-30)18(33)17-27-15(13-36-17)28-19-26-12-14(21(22,23)24)16(29-19)25-4-2-5-32-6-3-11-35-20(32)34/h12-13H,2-11H2,1H3,(H2,25,26,28,29).

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

3-[3-[[2-[[2-(4-methylpiperazine-1-carbonyl)-1,3-oxazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one has a molecular weight of 512.49 g/mol, XLogP of 2.26, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[[2-[[2-(4-methylpiperazine-1-carbonyl)-1,3-oxazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one is sourced from PubChem (CID 155270128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).