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

C21H29F3N8O2S — CID 155270235

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

3-[3-[[2-[[4-methyl-2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one (PubChem CID 155270235) has the molecular formula C21H29F3N8O2S and a molecular weight of 514.58 g/mol. Its IUPAC name is 3-[3-[[2-[[4-methyl-2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one.

Molecular Properties

• Compound Name: 3-[3-[[2-[[4-methyl-2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one
• PubChem CID: 155270235
• Molecular Formula: C21H29F3N8O2S
• Molecular Weight: 514.58 g/mol
• Exact Mass: 514.21
• IUPAC Name: 3-[3-[[2-[[4-methyl-2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one
• SMILES: Cc1nc(N2CCN(C)CC2)sc1Nc1ncc(C(F)(F)F)c(NCCCN2CCCOC2=O)n1
• InChI: InChI=1S/C21H29F3N8O2S/c1-14-17(35-19(27-14)31-10-8-30(2)9-11-31)29-18-26-13-15(21(22,23)24)16(28-18)25-5-3-6-32-7-4-12-34-20(32)33/h13H,3-12H2,1-2H3,(H2,25,26,28,29)
• InChIKey: KDKJWUKVYNFEOI-UHFFFAOYSA-N
• XLogP: 3.40
• TPSA: 98.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.58
LogP ≤ 5	3.40
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-[[4-methyl-2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one?

The IUPAC name of 3-[3-[[2-[[4-methyl-2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one (CID 155270235) is 3-[3-[[2-[[4-methyl-2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one.

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

The canonical SMILES for 3-[3-[[2-[[4-methyl-2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one is Cc1nc(N2CCN(C)CC2)sc1Nc1ncc(C(F)(F)F)c(NCCCN2CCCOC2=O)n1.

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

The InChIKey is KDKJWUKVYNFEOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29F3N8O2S/c1-14-17(35-19(27-14)31-10-8-30(2)9-11-31)29-18-26-13-15(21(22,23)24)16(28-18)25-5-3-6-32-7-4-12-34-20(32)33/h13H,3-12H2,1-2H3,(H2,25,26,28,29).

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

3-[3-[[2-[[4-methyl-2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one has a molecular weight of 514.58 g/mol, XLogP of 3.40, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[[2-[[4-methyl-2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one is sourced from PubChem (CID 155270235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).