3-[3-[[2-[2-ethyl-4-(4-methyl-2-oxopiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one

C25H32F3N7O3 — CID 155269889

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

3-[3-[[2-[2-ethyl-4-(4-methyl-2-oxopiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one (PubChem CID 155269889) has the molecular formula C25H32F3N7O3 and a molecular weight of 535.57 g/mol. Its IUPAC name is 3-[3-[[2-[2-ethyl-4-(4-methyl-2-oxopiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one.

Molecular Properties

• Compound Name: 3-[3-[[2-[2-ethyl-4-(4-methyl-2-oxopiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one
• PubChem CID: 155269889
• Molecular Formula: C25H32F3N7O3
• Molecular Weight: 535.57 g/mol
• Exact Mass: 535.25
• IUPAC Name: 3-[3-[[2-[2-ethyl-4-(4-methyl-2-oxopiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one
• SMILES: CCc1cc(N2CCN(C)CC2=O)ccc1Nc1ncc(C(F)(F)F)c(NCCCN2CCCOC2=O)n1
• InChI: InChI=1S/C25H32F3N7O3/c1-3-17-14-18(35-12-11-33(2)16-21(35)36)6-7-20(17)31-23-30-15-19(25(26,27)28)22(32-23)29-8-4-9-34-10-5-13-38-24(34)37/h6-7,14-15H,3-5,8-13,16H2,1-2H3,(H2,29,30,31,32)
• InChIKey: QRHCAXJCPIQXSJ-UHFFFAOYSA-N
• XLogP: 3.72
• TPSA: 102.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.57
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-ethyl-4-(4-methyl-2-oxopiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one?

The IUPAC name of 3-[3-[[2-[2-ethyl-4-(4-methyl-2-oxopiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one (CID 155269889) is 3-[3-[[2-[2-ethyl-4-(4-methyl-2-oxopiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one.

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

The canonical SMILES for 3-[3-[[2-[2-ethyl-4-(4-methyl-2-oxopiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one is CCc1cc(N2CCN(C)CC2=O)ccc1Nc1ncc(C(F)(F)F)c(NCCCN2CCCOC2=O)n1.

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

The InChIKey is QRHCAXJCPIQXSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32F3N7O3/c1-3-17-14-18(35-12-11-33(2)16-21(35)36)6-7-20(17)31-23-30-15-19(25(26,27)28)22(32-23)29-8-4-9-34-10-5-13-38-24(34)37/h6-7,14-15H,3-5,8-13,16H2,1-2H3,(H2,29,30,31,32).

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

3-[3-[[2-[2-ethyl-4-(4-methyl-2-oxopiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one has a molecular weight of 535.57 g/mol, XLogP of 3.72, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[[2-[2-ethyl-4-(4-methyl-2-oxopiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one is sourced from PubChem (CID 155269889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).