1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[3-(6-ethoxy-7-methoxyquinazolin-4-yl)oxyphenyl]urea

C25H27N5O5 — CID 56661804

IUPAC1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[3-(6-ethoxy-7-methoxyquinazolin-4-yl)oxyphenyl]urea
SMILESCCOc1cc2c(Oc3cccc(NC(=O)Nc4cc(C(C)(C)C)on4)c3)ncnc2cc1OC
InChIInChI=1S/C25H27N5O5/c1-6-33-20-11-17-18(12-19(20)32-5)26-14-27-23(17)34-16-9-7-8-15(10-16)28-24(31)29-22-13-21(35-30-22)25(2,3)4/h7-14H,6H2,1-5H3,(H2,28,29,30,31)
InChIKeyAKMAIIKLSOGYGK-UHFFFAOYSA-N
MW477.52 g/mol
LogP5.76
Rot. Bonds7

About 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[3-(6-ethoxy-7-methoxyquinazolin-4-yl)oxyphenyl]urea

1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[3-(6-ethoxy-7-methoxyquinazolin-4-yl)oxyphenyl]urea (PubChem CID 56661804) has the molecular formula C25H27N5O5 and a molecular weight of 477.52 g/mol. Its IUPAC name is 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[3-(6-ethoxy-7-methoxyquinazolin-4-yl)oxyphenyl]urea.

Molecular Properties

Compound Name1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[3-(6-ethoxy-7-methoxyquinazolin-4-yl)oxyphenyl]urea
PubChem CID56661804
Molecular FormulaC25H27N5O5
Molecular Weight477.52 g/mol
Exact Mass477.20
IUPAC Name1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[3-(6-ethoxy-7-methoxyquinazolin-4-yl)oxyphenyl]urea
SMILESCCOc1cc2c(Oc3cccc(NC(=O)Nc4cc(C(C)(C)C)on4)c3)ncnc2cc1OC
InChIInChI=1S/C25H27N5O5/c1-6-33-20-11-17-18(12-19(20)32-5)26-14-27-23(17)34-16-9-7-8-15(10-16)28-24(31)29-22-13-21(35-30-22)25(2,3)4/h7-14H,6H2,1-5H3,(H2,28,29,30,31)
InChIKeyAKMAIIKLSOGYGK-UHFFFAOYSA-N
XLogP5.76
TPSA120.63 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.52
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[3-(6-ethoxy-7-methoxyquinazolin-4-yl)oxyphenyl]urea?
The IUPAC name of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[3-(6-ethoxy-7-methoxyquinazolin-4-yl)oxyphenyl]urea (CID 56661804) is 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[3-(6-ethoxy-7-methoxyquinazolin-4-yl)oxyphenyl]urea.
What is the SMILES notation for 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[3-(6-ethoxy-7-methoxyquinazolin-4-yl)oxyphenyl]urea?
The canonical SMILES for 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[3-(6-ethoxy-7-methoxyquinazolin-4-yl)oxyphenyl]urea is CCOc1cc2c(Oc3cccc(NC(=O)Nc4cc(C(C)(C)C)on4)c3)ncnc2cc1OC.
What is the InChIKey of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[3-(6-ethoxy-7-methoxyquinazolin-4-yl)oxyphenyl]urea?
The InChIKey is AKMAIIKLSOGYGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O5/c1-6-33-20-11-17-18(12-19(20)32-5)26-14-27-23(17)34-16-9-7-8-15(10-16)28-24(31)29-22-13-21(35-30-22)25(2,3)4/h7-14H,6H2,1-5H3,(H2,28,29,30,31).
What are the key properties of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[3-(6-ethoxy-7-methoxyquinazolin-4-yl)oxyphenyl]urea?
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[3-(6-ethoxy-7-methoxyquinazolin-4-yl)oxyphenyl]urea has a molecular weight of 477.52 g/mol, XLogP of 5.76, 7 rotatable bonds, 2 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-ethoxy-7-methoxyquinazolin-4-yl)oxyphenyl]urea is sourced from PubChem (CID 56661804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).