(NZ,R)-N-[1-[3,6-dimethyl-4-oxo-2-(1,1,1-trifluoro-2-methylpropan-2-yl)quinazolin-8-yl]ethylidene]-2-methylpropane-2-sulfinamide

C20H26F3N3O2S — CID 169154860

About (NZ,R)-N-[1-[3,6-dimethyl-4-oxo-2-(1,1,1-trifluoro-2-methylpropan-2-yl)quinazolin-8-yl]ethylidene]-2-methylpropane-2-sulfinamide

(NZ,R)-N-[1-[3,6-dimethyl-4-oxo-2-(1,1,1-trifluoro-2-methylpropan-2-yl)quinazolin-8-yl]ethylidene]-2-methylpropane-2-sulfinamide (PubChem CID 169154860) has the molecular formula C20H26F3N3O2S and a molecular weight of 429.51 g/mol. Its IUPAC name is (NZ,R)-N-[1-[3,6-dimethyl-4-oxo-2-(1,1,1-trifluoro-2-methylpropan-2-yl)quinazolin-8-yl]ethylidene]-2-methylpropane-2-sulfinamide.

Molecular Properties

• Compound Name: (NZ,R)-N-[1-[3,6-dimethyl-4-oxo-2-(1,1,1-trifluoro-2-methylpropan-2-yl)quinazolin-8-yl]ethylidene]-2-methylpropane-2-sulfinamide
• PubChem CID: 169154860
• Molecular Formula: C20H26F3N3O2S
• Molecular Weight: 429.51 g/mol
• Exact Mass: 429.17
• IUPAC Name: (NZ,R)-N-[1-[3,6-dimethyl-4-oxo-2-(1,1,1-trifluoro-2-methylpropan-2-yl)quinazolin-8-yl]ethylidene]-2-methylpropane-2-sulfinamide
• SMILES: C/C(=N/[S@](=O)C(C)(C)C)c1cc(C)cc2c(=O)n(C)c(C(C)(C)C(F)(F)F)nc12
• InChI: InChI=1S/C20H26F3N3O2S/c1-11-9-13(12(2)25-29(28)18(3,4)5)15-14(10-11)16(27)26(8)17(24-15)19(6,7)20(21,22)23/h9-10H,1-8H3/b25-12-/t29-/m1/s1
• InChIKey: QKUDPLOSJYEYHH-QLUCSJPWSA-N
• XLogP: 4.35
• TPSA: 64.32 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	429.51
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (NZ,R)-N-[1-[3,6-dimethyl-4-oxo-2-(1,1,1-trifluoro-2-methylpropan-2-yl)quinazolin-8-yl]ethylidene]-2-methylpropane-2-sulfinamide?

The IUPAC name of (NZ,R)-N-[1-[3,6-dimethyl-4-oxo-2-(1,1,1-trifluoro-2-methylpropan-2-yl)quinazolin-8-yl]ethylidene]-2-methylpropane-2-sulfinamide (CID 169154860) is (NZ,R)-N-[1-[3,6-dimethyl-4-oxo-2-(1,1,1-trifluoro-2-methylpropan-2-yl)quinazolin-8-yl]ethylidene]-2-methylpropane-2-sulfinamide.

What is the SMILES notation for (NZ,R)-N-[1-[3,6-dimethyl-4-oxo-2-(1,1,1-trifluoro-2-methylpropan-2-yl)quinazolin-8-yl]ethylidene]-2-methylpropane-2-sulfinamide?

The canonical SMILES for (NZ,R)-N-[1-[3,6-dimethyl-4-oxo-2-(1,1,1-trifluoro-2-methylpropan-2-yl)quinazolin-8-yl]ethylidene]-2-methylpropane-2-sulfinamide is C/C(=N/[S@](=O)C(C)(C)C)c1cc(C)cc2c(=O)n(C)c(C(C)(C)C(F)(F)F)nc12.

What is the InChIKey of (NZ,R)-N-[1-[3,6-dimethyl-4-oxo-2-(1,1,1-trifluoro-2-methylpropan-2-yl)quinazolin-8-yl]ethylidene]-2-methylpropane-2-sulfinamide?

The InChIKey is QKUDPLOSJYEYHH-QLUCSJPWSA-N. The full InChI is InChI=1S/C20H26F3N3O2S/c1-11-9-13(12(2)25-29(28)18(3,4)5)15-14(10-11)16(27)26(8)17(24-15)19(6,7)20(21,22)23/h9-10H,1-8H3/b25-12-/t29-/m1/s1.

What are the key properties of (NZ,R)-N-[1-[3,6-dimethyl-4-oxo-2-(1,1,1-trifluoro-2-methylpropan-2-yl)quinazolin-8-yl]ethylidene]-2-methylpropane-2-sulfinamide?

(NZ,R)-N-[1-[3,6-dimethyl-4-oxo-2-(1,1,1-trifluoro-2-methylpropan-2-yl)quinazolin-8-yl]ethylidene]-2-methylpropane-2-sulfinamide has a molecular weight of 429.51 g/mol, XLogP of 4.35, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (NZ,R)-N-[1-[3,6-dimethyl-4-oxo-2-(1,1,1-trifluoro-2-methylpropan-2-yl)quinazolin-8-yl]ethylidene]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 169154860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).