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

C25H24F3N5O5 — CID 143865447

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

1-[5-(3,3-difluoro-2-methylbutan-2-yl)-1,2-oxazol-3-yl]-3-[3-(6,7-dimethoxyquinazolin-4-yl)oxy-2-fluorophenyl]urea (PubChem CID 143865447) has the molecular formula C25H24F3N5O5 and a molecular weight of 531.49 g/mol. Its IUPAC name is 1-[5-(3,3-difluoro-2-methylbutan-2-yl)-1,2-oxazol-3-yl]-3-[3-(6,7-dimethoxyquinazolin-4-yl)oxy-2-fluorophenyl]urea.

Molecular Properties

• Compound Name: 1-[5-(3,3-difluoro-2-methylbutan-2-yl)-1,2-oxazol-3-yl]-3-[3-(6,7-dimethoxyquinazolin-4-yl)oxy-2-fluorophenyl]urea
• PubChem CID: 143865447
• Molecular Formula: C25H24F3N5O5
• Molecular Weight: 531.49 g/mol
• Exact Mass: 531.17
• IUPAC Name: 1-[5-(3,3-difluoro-2-methylbutan-2-yl)-1,2-oxazol-3-yl]-3-[3-(6,7-dimethoxyquinazolin-4-yl)oxy-2-fluorophenyl]urea
• SMILES: COc1cc2ncnc(Oc3cccc(NC(=O)Nc4cc(C(C)(C)C(C)(F)F)on4)c3F)c2cc1OC
• InChI: InChI=1S/C25H24F3N5O5/c1-24(2,25(3,27)28)19-11-20(33-38-19)32-23(34)31-14-7-6-8-16(21(14)26)37-22-13-9-17(35-4)18(36-5)10-15(13)29-12-30-22/h6-12H,1-5H3,(H2,31,32,33,34)
• InChIKey: AJCVOKLXTXAAMR-UHFFFAOYSA-N
• XLogP: 6.14
• TPSA: 120.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.49
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 1-[5-(3,3-difluoro-2-methylbutan-2-yl)-1,2-oxazol-3-yl]-3-[3-(6,7-dimethoxyquinazolin-4-yl)oxy-2-fluorophenyl]urea (CID 143865447) is 1-[5-(3,3-difluoro-2-methylbutan-2-yl)-1,2-oxazol-3-yl]-3-[3-(6,7-dimethoxyquinazolin-4-yl)oxy-2-fluorophenyl]urea.

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

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

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

The InChIKey is AJCVOKLXTXAAMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3N5O5/c1-24(2,25(3,27)28)19-11-20(33-38-19)32-23(34)31-14-7-6-8-16(21(14)26)37-22-13-9-17(35-4)18(36-5)10-15(13)29-12-30-22/h6-12H,1-5H3,(H2,31,32,33,34).

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

1-[5-(3,3-difluoro-2-methylbutan-2-yl)-1,2-oxazol-3-yl]-3-[3-(6,7-dimethoxyquinazolin-4-yl)oxy-2-fluorophenyl]urea has a molecular weight of 531.49 g/mol, XLogP of 6.14, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-(3,3-difluoro-2-methylbutan-2-yl)-1,2-oxazol-3-yl]-3-[3-(6,7-dimethoxyquinazolin-4-yl)oxy-2-fluorophenyl]urea is sourced from PubChem (CID 143865447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).