3-[3-[[2-[[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-4H-1,3-oxazin-2-one

C20H25F3N8O2S — CID 163206906

About 3-[3-[[2-[[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-4H-1,3-oxazin-2-one

3-[3-[[2-[[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-4H-1,3-oxazin-2-one (PubChem CID 163206906) has the molecular formula C20H25F3N8O2S and a molecular weight of 498.54 g/mol. Its IUPAC name is 3-[3-[[2-[[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-4H-1,3-oxazin-2-one.

Molecular Properties

• Compound Name: 3-[3-[[2-[[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-4H-1,3-oxazin-2-one
• PubChem CID: 163206906
• Molecular Formula: C20H25F3N8O2S
• Molecular Weight: 498.54 g/mol
• Exact Mass: 498.18
• IUPAC Name: 3-[3-[[2-[[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-4H-1,3-oxazin-2-one
• SMILES: CN1CCN(c2nc(Nc3ncc(C(F)(F)F)c(NCCCN4CC=COC4=O)n3)cs2)CC1
• InChI: InChI=1S/C20H25F3N8O2S/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/h3,11-13H,2,4-10H2,1H3,(H2,24,25,26,28)
• InChIKey: KLFFABQJNAXPDR-UHFFFAOYSA-N
• XLogP: 3.22
• TPSA: 98.75 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	498.54
LogP ≤ 5	3.22
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-thiazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-4H-1,3-oxazin-2-one?

The IUPAC name of 3-[3-[[2-[[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-4H-1,3-oxazin-2-one (CID 163206906) is 3-[3-[[2-[[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-4H-1,3-oxazin-2-one.

What is the SMILES notation for 3-[3-[[2-[[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-4H-1,3-oxazin-2-one?

The canonical SMILES for 3-[3-[[2-[[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-4H-1,3-oxazin-2-one is CN1CCN(c2nc(Nc3ncc(C(F)(F)F)c(NCCCN4CC=COC4=O)n3)cs2)CC1.

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

The InChIKey is KLFFABQJNAXPDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F3N8O2S/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/h3,11-13H,2,4-10H2,1H3,(H2,24,25,26,28).

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

3-[3-[[2-[[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-4H-1,3-oxazin-2-one has a molecular weight of 498.54 g/mol, XLogP of 3.22, 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-thiazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-4H-1,3-oxazin-2-one is sourced from PubChem (CID 163206906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).