1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[3-[7-methoxy-6-(oxiran-2-ylmethoxy)quinazolin-4-yl]oxyphenyl]urea

C26H27N5O6 — CID 87187452

About 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[3-[7-methoxy-6-(oxiran-2-ylmethoxy)quinazolin-4-yl]oxyphenyl]urea

1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[3-[7-methoxy-6-(oxiran-2-ylmethoxy)quinazolin-4-yl]oxyphenyl]urea (PubChem CID 87187452) has the molecular formula C26H27N5O6 and a molecular weight of 505.53 g/mol. Its IUPAC name is 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[3-[7-methoxy-6-(oxiran-2-ylmethoxy)quinazolin-4-yl]oxyphenyl]urea.

Molecular Properties

• Compound Name: 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[3-[7-methoxy-6-(oxiran-2-ylmethoxy)quinazolin-4-yl]oxyphenyl]urea
• PubChem CID: 87187452
• Molecular Formula: C26H27N5O6
• Molecular Weight: 505.53 g/mol
• Exact Mass: 505.20
• IUPAC Name: 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[3-[7-methoxy-6-(oxiran-2-ylmethoxy)quinazolin-4-yl]oxyphenyl]urea
• SMILES: COc1cc2ncnc(Oc3cccc(NC(=O)Nc4cc(C(C)(C)C)on4)c3)c2cc1OCC1CO1
• InChI: InChI=1S/C26H27N5O6/c1-26(2,3)22-11-23(31-37-22)30-25(32)29-15-6-5-7-16(8-15)36-24-18-9-21(35-13-17-12-34-17)20(33-4)10-19(18)27-14-28-24/h5-11,14,17H,12-13H2,1-4H3,(H2,29,30,31,32)
• InChIKey: DTSGDKOALQDWKJ-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 133.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.53
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[3-[7-methoxy-6-(oxiran-2-ylmethoxy)quinazolin-4-yl]oxyphenyl]urea (CID 87187452) is 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[3-[7-methoxy-6-(oxiran-2-ylmethoxy)quinazolin-4-yl]oxyphenyl]urea.

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

The canonical SMILES for 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[3-[7-methoxy-6-(oxiran-2-ylmethoxy)quinazolin-4-yl]oxyphenyl]urea is COc1cc2ncnc(Oc3cccc(NC(=O)Nc4cc(C(C)(C)C)on4)c3)c2cc1OCC1CO1.

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

The InChIKey is DTSGDKOALQDWKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O6/c1-26(2,3)22-11-23(31-37-22)30-25(32)29-15-6-5-7-16(8-15)36-24-18-9-21(35-13-17-12-34-17)20(33-4)10-19(18)27-14-28-24/h5-11,14,17H,12-13H2,1-4H3,(H2,29,30,31,32).

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

1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[3-[7-methoxy-6-(oxiran-2-ylmethoxy)quinazolin-4-yl]oxyphenyl]urea has a molecular weight of 505.53 g/mol, XLogP of 5.14, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[3-[7-methoxy-6-(oxiran-2-ylmethoxy)quinazolin-4-yl]oxyphenyl]urea is sourced from PubChem (CID 87187452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).