1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[3-[(6,7-dimethoxyquinazolin-4-yl)amino]phenyl]urea

C24H26N6O4 — CID 56658587

About 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[3-[(6,7-dimethoxyquinazolin-4-yl)amino]phenyl]urea

1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[3-[(6,7-dimethoxyquinazolin-4-yl)amino]phenyl]urea (PubChem CID 56658587) has the molecular formula C24H26N6O4 and a molecular weight of 462.51 g/mol. Its IUPAC name is 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[3-[(6,7-dimethoxyquinazolin-4-yl)amino]phenyl]urea.

Molecular Properties

• Compound Name: 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[3-[(6,7-dimethoxyquinazolin-4-yl)amino]phenyl]urea
• PubChem CID: 56658587
• Molecular Formula: C24H26N6O4
• Molecular Weight: 462.51 g/mol
• Exact Mass: 462.20
• IUPAC Name: 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[3-[(6,7-dimethoxyquinazolin-4-yl)amino]phenyl]urea
• SMILES: COc1cc2ncnc(Nc3cccc(NC(=O)Nc4cc(C(C)(C)C)on4)c3)c2cc1OC
• InChI: InChI=1S/C24H26N6O4/c1-24(2,3)20-12-21(30-34-20)29-23(31)28-15-8-6-7-14(9-15)27-22-16-10-18(32-4)19(33-5)11-17(16)25-13-26-22/h6-13H,1-5H3,(H,25,26,27)(H2,28,29,30,31)
• InChIKey: RECOBLXZEHQJJF-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 123.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.51
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[3-[(6,7-dimethoxyquinazolin-4-yl)amino]phenyl]urea?

The IUPAC name of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[3-[(6,7-dimethoxyquinazolin-4-yl)amino]phenyl]urea (CID 56658587) is 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[3-[(6,7-dimethoxyquinazolin-4-yl)amino]phenyl]urea.

What is the SMILES notation for 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[3-[(6,7-dimethoxyquinazolin-4-yl)amino]phenyl]urea?

The canonical SMILES for 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[3-[(6,7-dimethoxyquinazolin-4-yl)amino]phenyl]urea is COc1cc2ncnc(Nc3cccc(NC(=O)Nc4cc(C(C)(C)C)on4)c3)c2cc1OC.

What is the InChIKey of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[3-[(6,7-dimethoxyquinazolin-4-yl)amino]phenyl]urea?

The InChIKey is RECOBLXZEHQJJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6O4/c1-24(2,3)20-12-21(30-34-20)29-23(31)28-15-8-6-7-14(9-15)27-22-16-10-18(32-4)19(33-5)11-17(16)25-13-26-22/h6-13H,1-5H3,(H,25,26,27)(H2,28,29,30,31).

What are the key properties of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[3-[(6,7-dimethoxyquinazolin-4-yl)amino]phenyl]urea?

1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[3-[(6,7-dimethoxyquinazolin-4-yl)amino]phenyl]urea has a molecular weight of 462.51 g/mol, XLogP of 5.32, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[3-[(6,7-dimethoxyquinazolin-4-yl)amino]phenyl]urea is sourced from PubChem (CID 56658587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).