1-[3-[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)-1,2-oxazol-5-yl]urea

C23H20F3N5O6 — CID 58267808

About 1-[3-[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)-1,2-oxazol-5-yl]urea

1-[3-[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)-1,2-oxazol-5-yl]urea (PubChem CID 58267808) has the molecular formula C23H20F3N5O6 and a molecular weight of 519.44 g/mol. Its IUPAC name is 1-[3-[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)-1,2-oxazol-5-yl]urea.

Molecular Properties

• Compound Name: 1-[3-[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)-1,2-oxazol-5-yl]urea
• PubChem CID: 58267808
• Molecular Formula: C23H20F3N5O6
• Molecular Weight: 519.44 g/mol
• Exact Mass: 519.14
• IUPAC Name: 1-[3-[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)-1,2-oxazol-5-yl]urea
• SMILES: COCCOc1cc2ncnc(Oc3cccc(NC(=O)Nc4cc(C(F)(F)F)no4)c3)c2cc1OC
• InChI: InChI=1S/C23H20F3N5O6/c1-33-6-7-35-18-10-16-15(9-17(18)34-2)21(28-12-27-16)36-14-5-3-4-13(8-14)29-22(32)30-20-11-19(31-37-20)23(24,25)26/h3-5,8-12H,6-7H2,1-2H3,(H2,29,30,32)
• InChIKey: QPEWNPAKBJXPNF-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 129.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.44
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)-1,2-oxazol-5-yl]urea?

The IUPAC name of 1-[3-[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)-1,2-oxazol-5-yl]urea (CID 58267808) is 1-[3-[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)-1,2-oxazol-5-yl]urea.

What is the SMILES notation for 1-[3-[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)-1,2-oxazol-5-yl]urea?

The canonical SMILES for 1-[3-[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)-1,2-oxazol-5-yl]urea is COCCOc1cc2ncnc(Oc3cccc(NC(=O)Nc4cc(C(F)(F)F)no4)c3)c2cc1OC.

What is the InChIKey of 1-[3-[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)-1,2-oxazol-5-yl]urea?

The InChIKey is QPEWNPAKBJXPNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3N5O6/c1-33-6-7-35-18-10-16-15(9-17(18)34-2)21(28-12-27-16)36-14-5-3-4-13(8-14)29-22(32)30-20-11-19(31-37-20)23(24,25)26/h3-5,8-12H,6-7H2,1-2H3,(H2,29,30,32).

What are the key properties of 1-[3-[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)-1,2-oxazol-5-yl]urea?

1-[3-[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)-1,2-oxazol-5-yl]urea has a molecular weight of 519.44 g/mol, XLogP of 5.11, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)-1,2-oxazol-5-yl]urea is sourced from PubChem (CID 58267808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).