[6-(4-fluorophenyl)-4-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethylamino]quinazolin-8-yl]oxymethyl cyclopropanecarboxylate

C26H21F4N5O3 — CID 175465303

About [6-(4-fluorophenyl)-4-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethylamino]quinazolin-8-yl]oxymethyl cyclopropanecarboxylate

[6-(4-fluorophenyl)-4-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethylamino]quinazolin-8-yl]oxymethyl cyclopropanecarboxylate (PubChem CID 175465303) has the molecular formula C26H21F4N5O3 and a molecular weight of 527.48 g/mol. Its IUPAC name is [6-(4-fluorophenyl)-4-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethylamino]quinazolin-8-yl]oxymethyl cyclopropanecarboxylate.

Molecular Properties

• Compound Name: [6-(4-fluorophenyl)-4-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethylamino]quinazolin-8-yl]oxymethyl cyclopropanecarboxylate
• PubChem CID: 175465303
• Molecular Formula: C26H21F4N5O3
• Molecular Weight: 527.48 g/mol
• Exact Mass: 527.16
• IUPAC Name: [6-(4-fluorophenyl)-4-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethylamino]quinazolin-8-yl]oxymethyl cyclopropanecarboxylate
• SMILES: CC(Nc1ncnc2c(OCOC(=O)C3CC3)cc(-c3ccc(F)cc3)cc12)c1cnc(C(F)(F)F)nc1
• InChI: InChI=1S/C26H21F4N5O3/c1-14(18-10-31-25(32-11-18)26(28,29)30)35-23-20-8-17(15-4-6-19(27)7-5-15)9-21(22(20)33-12-34-23)37-13-38-24(36)16-2-3-16/h4-12,14,16H,2-3,13H2,1H3,(H,33,34,35)
• InChIKey: YTDPMTRIJVMSLR-UHFFFAOYSA-N
• XLogP: 5.71
• TPSA: 99.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.48
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [6-(4-fluorophenyl)-4-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethylamino]quinazolin-8-yl]oxymethyl cyclopropanecarboxylate?

The IUPAC name of [6-(4-fluorophenyl)-4-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethylamino]quinazolin-8-yl]oxymethyl cyclopropanecarboxylate (CID 175465303) is [6-(4-fluorophenyl)-4-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethylamino]quinazolin-8-yl]oxymethyl cyclopropanecarboxylate.

What is the SMILES notation for [6-(4-fluorophenyl)-4-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethylamino]quinazolin-8-yl]oxymethyl cyclopropanecarboxylate?

The canonical SMILES for [6-(4-fluorophenyl)-4-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethylamino]quinazolin-8-yl]oxymethyl cyclopropanecarboxylate is CC(Nc1ncnc2c(OCOC(=O)C3CC3)cc(-c3ccc(F)cc3)cc12)c1cnc(C(F)(F)F)nc1.

What is the InChIKey of [6-(4-fluorophenyl)-4-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethylamino]quinazolin-8-yl]oxymethyl cyclopropanecarboxylate?

The InChIKey is YTDPMTRIJVMSLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F4N5O3/c1-14(18-10-31-25(32-11-18)26(28,29)30)35-23-20-8-17(15-4-6-19(27)7-5-15)9-21(22(20)33-12-34-23)37-13-38-24(36)16-2-3-16/h4-12,14,16H,2-3,13H2,1H3,(H,33,34,35).

What are the key properties of [6-(4-fluorophenyl)-4-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethylamino]quinazolin-8-yl]oxymethyl cyclopropanecarboxylate?

[6-(4-fluorophenyl)-4-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethylamino]quinazolin-8-yl]oxymethyl cyclopropanecarboxylate has a molecular weight of 527.48 g/mol, XLogP of 5.71, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [6-(4-fluorophenyl)-4-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethylamino]quinazolin-8-yl]oxymethyl cyclopropanecarboxylate is sourced from PubChem (CID 175465303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).