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

C20H27F3N8O3 — CID 155270331

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

3-[3-[[2-[[2-(4-methylpiperazin-1-yl)-1,3-oxazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one (PubChem CID 155270331) has the molecular formula C20H27F3N8O3 and a molecular weight of 484.48 g/mol. Its IUPAC name is 3-[3-[[2-[[2-(4-methylpiperazin-1-yl)-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-methylpiperazin-1-yl)-1,3-oxazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one
• PubChem CID: 155270331
• Molecular Formula: C20H27F3N8O3
• Molecular Weight: 484.48 g/mol
• Exact Mass: 484.22
• IUPAC Name: 3-[3-[[2-[[2-(4-methylpiperazin-1-yl)-1,3-oxazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one
• SMILES: CN1CCN(c2nc(Nc3ncc(C(F)(F)F)c(NCCCN4CCCOC4=O)n3)co2)CC1
• InChI: InChI=1S/C20H27F3N8O3/c1-29-7-9-30(10-8-29)18-27-15(13-34-18)26-17-25-12-14(20(21,22)23)16(28-17)24-4-2-5-31-6-3-11-33-19(31)32/h12-13H,2-11H2,1H3,(H2,24,25,26,28)
• InChIKey: PIBJAMWTRMQZDJ-UHFFFAOYSA-N
• XLogP: 2.62
• TPSA: 111.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.48
LogP ≤ 5	2.62
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-methylpiperazin-1-yl)-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-methylpiperazin-1-yl)-1,3-oxazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one (CID 155270331) is 3-[3-[[2-[[2-(4-methylpiperazin-1-yl)-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-methylpiperazin-1-yl)-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-methylpiperazin-1-yl)-1,3-oxazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one is CN1CCN(c2nc(Nc3ncc(C(F)(F)F)c(NCCCN4CCCOC4=O)n3)co2)CC1.

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

The InChIKey is PIBJAMWTRMQZDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27F3N8O3/c1-29-7-9-30(10-8-29)18-27-15(13-34-18)26-17-25-12-14(20(21,22)23)16(28-17)24-4-2-5-31-6-3-11-33-19(31)32/h12-13H,2-11H2,1H3,(H2,24,25,26,28).

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

3-[3-[[2-[[2-(4-methylpiperazin-1-yl)-1,3-oxazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one has a molecular weight of 484.48 g/mol, XLogP of 2.62, 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-methylpiperazin-1-yl)-1,3-oxazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one is sourced from PubChem (CID 155270331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).