1-[5-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-fluorophenyl]pyrimidin-2-yl]-N-[(1-methylpyrazol-3-yl)methoxy]azetidin-2-imine

C25H33FN6O2Si — CID 175068274

About 1-[5-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-fluorophenyl]pyrimidin-2-yl]-N-[(1-methylpyrazol-3-yl)methoxy]azetidin-2-imine

1-[5-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-fluorophenyl]pyrimidin-2-yl]-N-[(1-methylpyrazol-3-yl)methoxy]azetidin-2-imine (PubChem CID 175068274) has the molecular formula C25H33FN6O2Si and a molecular weight of 496.66 g/mol. Its IUPAC name is 1-[5-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-fluorophenyl]pyrimidin-2-yl]-N-[(1-methylpyrazol-3-yl)methoxy]azetidin-2-imine.

Molecular Properties

• Compound Name: 1-[5-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-fluorophenyl]pyrimidin-2-yl]-N-[(1-methylpyrazol-3-yl)methoxy]azetidin-2-imine
• PubChem CID: 175068274
• Molecular Formula: C25H33FN6O2Si
• Molecular Weight: 496.66 g/mol
• Exact Mass: 496.24
• IUPAC Name: 1-[5-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-fluorophenyl]pyrimidin-2-yl]-N-[(1-methylpyrazol-3-yl)methoxy]azetidin-2-imine
• SMILES: Cn1ccc(CON=C2CCN2c2ncc(-c3cccc(CO[Si](C)(C)C(C)(C)C)c3F)cn2)n1
• InChI: InChI=1S/C25H33FN6O2Si/c1-25(2,3)35(5,6)34-16-18-8-7-9-21(23(18)26)19-14-27-24(28-15-19)32-13-11-22(32)30-33-17-20-10-12-31(4)29-20/h7-10,12,14-15H,11,13,16-17H2,1-6H3
• InChIKey: DRUNNVFKPQKHBY-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 77.66 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.66
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[5-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-fluorophenyl]pyrimidin-2-yl]-N-[(1-methylpyrazol-3-yl)methoxy]azetidin-2-imine?

The IUPAC name of 1-[5-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-fluorophenyl]pyrimidin-2-yl]-N-[(1-methylpyrazol-3-yl)methoxy]azetidin-2-imine (CID 175068274) is 1-[5-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-fluorophenyl]pyrimidin-2-yl]-N-[(1-methylpyrazol-3-yl)methoxy]azetidin-2-imine.

What is the SMILES notation for 1-[5-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-fluorophenyl]pyrimidin-2-yl]-N-[(1-methylpyrazol-3-yl)methoxy]azetidin-2-imine?

The canonical SMILES for 1-[5-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-fluorophenyl]pyrimidin-2-yl]-N-[(1-methylpyrazol-3-yl)methoxy]azetidin-2-imine is Cn1ccc(CON=C2CCN2c2ncc(-c3cccc(CO[Si](C)(C)C(C)(C)C)c3F)cn2)n1.

What is the InChIKey of 1-[5-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-fluorophenyl]pyrimidin-2-yl]-N-[(1-methylpyrazol-3-yl)methoxy]azetidin-2-imine?

The InChIKey is DRUNNVFKPQKHBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33FN6O2Si/c1-25(2,3)35(5,6)34-16-18-8-7-9-21(23(18)26)19-14-27-24(28-15-19)32-13-11-22(32)30-33-17-20-10-12-31(4)29-20/h7-10,12,14-15H,11,13,16-17H2,1-6H3.

What are the key properties of 1-[5-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-fluorophenyl]pyrimidin-2-yl]-N-[(1-methylpyrazol-3-yl)methoxy]azetidin-2-imine?

1-[5-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-fluorophenyl]pyrimidin-2-yl]-N-[(1-methylpyrazol-3-yl)methoxy]azetidin-2-imine has a molecular weight of 496.66 g/mol, XLogP of 5.28, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-fluorophenyl]pyrimidin-2-yl]-N-[(1-methylpyrazol-3-yl)methoxy]azetidin-2-imine is sourced from PubChem (CID 175068274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).