1-[3-(6,7-dimethoxyquinazolin-4-yl)oxy-2-fluorophenyl]-3-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2-oxazol-3-yl]urea

C24H21F4N5O5 — CID 58267789

About 1-[3-(6,7-dimethoxyquinazolin-4-yl)oxy-2-fluorophenyl]-3-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2-oxazol-3-yl]urea

1-[3-(6,7-dimethoxyquinazolin-4-yl)oxy-2-fluorophenyl]-3-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2-oxazol-3-yl]urea (PubChem CID 58267789) has the molecular formula C24H21F4N5O5 and a molecular weight of 535.45 g/mol. Its IUPAC name is 1-[3-(6,7-dimethoxyquinazolin-4-yl)oxy-2-fluorophenyl]-3-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2-oxazol-3-yl]urea.

Molecular Properties

• Compound Name: 1-[3-(6,7-dimethoxyquinazolin-4-yl)oxy-2-fluorophenyl]-3-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2-oxazol-3-yl]urea
• PubChem CID: 58267789
• Molecular Formula: C24H21F4N5O5
• Molecular Weight: 535.45 g/mol
• Exact Mass: 535.15
• IUPAC Name: 1-[3-(6,7-dimethoxyquinazolin-4-yl)oxy-2-fluorophenyl]-3-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2-oxazol-3-yl]urea
• SMILES: COc1cc2ncnc(Oc3cccc(NC(=O)Nc4cc(C(C)(C)C(F)(F)F)on4)c3F)c2cc1OC
• InChI: InChI=1S/C24H21F4N5O5/c1-23(2,24(26,27)28)18-10-19(33-38-18)32-22(34)31-13-6-5-7-15(20(13)25)37-21-12-8-16(35-3)17(36-4)9-14(12)29-11-30-21/h5-11H,1-4H3,(H2,31,32,33,34)
• InChIKey: CZHFYWMHIORVIV-UHFFFAOYSA-N
• XLogP: 6.05
• TPSA: 120.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.45
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[3-(6,7-dimethoxyquinazolin-4-yl)oxy-2-fluorophenyl]-3-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2-oxazol-3-yl]urea?

The IUPAC name of 1-[3-(6,7-dimethoxyquinazolin-4-yl)oxy-2-fluorophenyl]-3-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2-oxazol-3-yl]urea (CID 58267789) is 1-[3-(6,7-dimethoxyquinazolin-4-yl)oxy-2-fluorophenyl]-3-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2-oxazol-3-yl]urea.

What is the SMILES notation for 1-[3-(6,7-dimethoxyquinazolin-4-yl)oxy-2-fluorophenyl]-3-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2-oxazol-3-yl]urea?

The canonical SMILES for 1-[3-(6,7-dimethoxyquinazolin-4-yl)oxy-2-fluorophenyl]-3-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2-oxazol-3-yl]urea is COc1cc2ncnc(Oc3cccc(NC(=O)Nc4cc(C(C)(C)C(F)(F)F)on4)c3F)c2cc1OC.

What is the InChIKey of 1-[3-(6,7-dimethoxyquinazolin-4-yl)oxy-2-fluorophenyl]-3-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2-oxazol-3-yl]urea?

The InChIKey is CZHFYWMHIORVIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F4N5O5/c1-23(2,24(26,27)28)18-10-19(33-38-18)32-22(34)31-13-6-5-7-15(20(13)25)37-21-12-8-16(35-3)17(36-4)9-14(12)29-11-30-21/h5-11H,1-4H3,(H2,31,32,33,34).

What are the key properties of 1-[3-(6,7-dimethoxyquinazolin-4-yl)oxy-2-fluorophenyl]-3-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2-oxazol-3-yl]urea?

1-[3-(6,7-dimethoxyquinazolin-4-yl)oxy-2-fluorophenyl]-3-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2-oxazol-3-yl]urea has a molecular weight of 535.45 g/mol, XLogP of 6.05, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(6,7-dimethoxyquinazolin-4-yl)oxy-2-fluorophenyl]-3-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2-oxazol-3-yl]urea is sourced from PubChem (CID 58267789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).