1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[(6-ethoxy-3-pyridinyl)oxy]phenyl]urea

C21H24N4O4 — CID 58990223

About 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[(6-ethoxy-3-pyridinyl)oxy]phenyl]urea

1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[(6-ethoxy-3-pyridinyl)oxy]phenyl]urea (PubChem CID 58990223) has the molecular formula C21H24N4O4 and a molecular weight of 396.45 g/mol. Its IUPAC name is 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[(6-ethoxy-3-pyridinyl)oxy]phenyl]urea.

Molecular Properties

• Compound Name: 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[(6-ethoxy-3-pyridinyl)oxy]phenyl]urea
• PubChem CID: 58990223
• Molecular Formula: C21H24N4O4
• Molecular Weight: 396.45 g/mol
• Exact Mass: 396.18
• IUPAC Name: 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[(6-ethoxy-3-pyridinyl)oxy]phenyl]urea
• SMILES: CCOc1ccc(Oc2ccc(NC(=O)Nc3cc(C(C)(C)C)on3)cc2)cn1
• InChI: InChI=1S/C21H24N4O4/c1-5-27-19-11-10-16(13-22-19)28-15-8-6-14(7-9-15)23-20(26)24-18-12-17(29-25-18)21(2,3)4/h6-13H,5H2,1-4H3,(H2,23,24,25,26)
• InChIKey: GMPQIIJKXYYFMT-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 98.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	396.45
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[(6-ethoxy-3-pyridinyl)oxy]phenyl]urea (CID 58990223) is 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[(6-ethoxy-3-pyridinyl)oxy]phenyl]urea.

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

The canonical SMILES for 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[(6-ethoxy-3-pyridinyl)oxy]phenyl]urea is CCOc1ccc(Oc2ccc(NC(=O)Nc3cc(C(C)(C)C)on3)cc2)cn1.

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

The InChIKey is GMPQIIJKXYYFMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O4/c1-5-27-19-11-10-16(13-22-19)28-15-8-6-14(7-9-15)23-20(26)24-18-12-17(29-25-18)21(2,3)4/h6-13H,5H2,1-4H3,(H2,23,24,25,26).

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

1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[(6-ethoxy-3-pyridinyl)oxy]phenyl]urea has a molecular weight of 396.45 g/mol, XLogP of 5.20, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[(6-ethoxy-3-pyridinyl)oxy]phenyl]urea is sourced from PubChem (CID 58990223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).