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

C21H29F3N8O3 — CID 155270184

About 3-[3-[[2-[[5-methyl-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-[[5-methyl-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 155270184) has the molecular formula C21H29F3N8O3 and a molecular weight of 498.51 g/mol. Its IUPAC name is 3-[3-[[2-[[5-methyl-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-[[5-methyl-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: 155270184
• Molecular Formula: C21H29F3N8O3
• Molecular Weight: 498.51 g/mol
• Exact Mass: 498.23
• IUPAC Name: 3-[3-[[2-[[5-methyl-2-(4-methylpiperazin-1-yl)-1,3-oxazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one
• SMILES: Cc1oc(N2CCN(C)CC2)nc1Nc1ncc(C(F)(F)F)c(NCCCN2CCCOC2=O)n1
• InChI: InChI=1S/C21H29F3N8O3/c1-14-16(29-19(35-14)31-10-8-30(2)9-11-31)27-18-26-13-15(21(22,23)24)17(28-18)25-5-3-6-32-7-4-12-34-20(32)33/h13H,3-12H2,1-2H3,(H2,25,26,27,28)
• InChIKey: SBZPPDODJKFPBI-UHFFFAOYSA-N
• XLogP: 2.93
• TPSA: 111.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.51
LogP ≤ 5	2.93
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-[[5-methyl-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-[[5-methyl-2-(4-methylpiperazin-1-yl)-1,3-oxazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one (CID 155270184) is 3-[3-[[2-[[5-methyl-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-[[5-methyl-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-[[5-methyl-2-(4-methylpiperazin-1-yl)-1,3-oxazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one is Cc1oc(N2CCN(C)CC2)nc1Nc1ncc(C(F)(F)F)c(NCCCN2CCCOC2=O)n1.

What is the InChIKey of 3-[3-[[2-[[5-methyl-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 SBZPPDODJKFPBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29F3N8O3/c1-14-16(29-19(35-14)31-10-8-30(2)9-11-31)27-18-26-13-15(21(22,23)24)17(28-18)25-5-3-6-32-7-4-12-34-20(32)33/h13H,3-12H2,1-2H3,(H2,25,26,27,28).

What are the key properties of 3-[3-[[2-[[5-methyl-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-[[5-methyl-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 498.51 g/mol, XLogP of 2.93, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[[2-[[5-methyl-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 155270184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).