4-[3-[[2-[4-(3,6-dihydro-2H-pyran-4-yl)-2-ethylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one

C26H32F3N5O3 — CID 177204365

About 4-[3-[[2-[4-(3,6-dihydro-2H-pyran-4-yl)-2-ethylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one

4-[3-[[2-[4-(3,6-dihydro-2H-pyran-4-yl)-2-ethylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one (PubChem CID 177204365) has the molecular formula C26H32F3N5O3 and a molecular weight of 519.57 g/mol. Its IUPAC name is 4-[3-[[2-[4-(3,6-dihydro-2H-pyran-4-yl)-2-ethylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one.

Molecular Properties

• Compound Name: 4-[3-[[2-[4-(3,6-dihydro-2H-pyran-4-yl)-2-ethylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one
• PubChem CID: 177204365
• Molecular Formula: C26H32F3N5O3
• Molecular Weight: 519.57 g/mol
• Exact Mass: 519.25
• IUPAC Name: 4-[3-[[2-[4-(3,6-dihydro-2H-pyran-4-yl)-2-ethylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one
• SMILES: CCc1cc(C2=CCOCC2)ccc1Nc1ncc(C(F)(F)F)c(NCCCN2CCOCCC2=O)n1
• InChI: InChI=1S/C26H32F3N5O3/c1-2-18-16-20(19-6-12-36-13-7-19)4-5-22(18)32-25-31-17-21(26(27,28)29)24(33-25)30-9-3-10-34-11-15-37-14-8-23(34)35/h4-6,16-17H,2-3,7-15H2,1H3,(H2,30,31,32,33)
• InChIKey: FTGNXKHNSQSIGX-UHFFFAOYSA-N
• XLogP: 4.66
• TPSA: 88.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.57
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[2-[4-(3,6-dihydro-2H-pyran-4-yl)-2-ethylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one?

The IUPAC name of 4-[3-[[2-[4-(3,6-dihydro-2H-pyran-4-yl)-2-ethylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one (CID 177204365) is 4-[3-[[2-[4-(3,6-dihydro-2H-pyran-4-yl)-2-ethylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one.

What is the SMILES notation for 4-[3-[[2-[4-(3,6-dihydro-2H-pyran-4-yl)-2-ethylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one?

The canonical SMILES for 4-[3-[[2-[4-(3,6-dihydro-2H-pyran-4-yl)-2-ethylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one is CCc1cc(C2=CCOCC2)ccc1Nc1ncc(C(F)(F)F)c(NCCCN2CCOCCC2=O)n1.

What is the InChIKey of 4-[3-[[2-[4-(3,6-dihydro-2H-pyran-4-yl)-2-ethylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one?

The InChIKey is FTGNXKHNSQSIGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32F3N5O3/c1-2-18-16-20(19-6-12-36-13-7-19)4-5-22(18)32-25-31-17-21(26(27,28)29)24(33-25)30-9-3-10-34-11-15-37-14-8-23(34)35/h4-6,16-17H,2-3,7-15H2,1H3,(H2,30,31,32,33).

What are the key properties of 4-[3-[[2-[4-(3,6-dihydro-2H-pyran-4-yl)-2-ethylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one?

4-[3-[[2-[4-(3,6-dihydro-2H-pyran-4-yl)-2-ethylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one has a molecular weight of 519.57 g/mol, XLogP of 4.66, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[[2-[4-(3,6-dihydro-2H-pyran-4-yl)-2-ethylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one is sourced from PubChem (CID 177204365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).