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

C26H29N5O6 — CID 56661805

IUPAC1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[3-[7-methoxy-6-(2-methoxyethoxy)quinazolin-4-yl]oxyphenyl]urea
SMILESCOCCOc1cc2c(Oc3cccc(NC(=O)Nc4cc(C(C)(C)C)on4)c3)ncnc2cc1OC
InChIInChI=1S/C26H29N5O6/c1-26(2,3)22-14-23(31-37-22)30-25(32)29-16-7-6-8-17(11-16)36-24-18-12-21(35-10-9-33-4)20(34-5)13-19(18)27-15-28-24/h6-8,11-15H,9-10H2,1-5H3,(H2,29,30,31,32)
InChIKeyXKLFSXPPAPEOGH-UHFFFAOYSA-N
MW507.55 g/mol
LogP5.39
Rot. Bonds9

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

1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[3-[7-methoxy-6-(2-methoxyethoxy)quinazolin-4-yl]oxyphenyl]urea (PubChem CID 56661805) has the molecular formula C26H29N5O6 and a molecular weight of 507.55 g/mol. Its IUPAC name is 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[3-[7-methoxy-6-(2-methoxyethoxy)quinazolin-4-yl]oxyphenyl]urea.

Molecular Properties

Compound Name1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[3-[7-methoxy-6-(2-methoxyethoxy)quinazolin-4-yl]oxyphenyl]urea
PubChem CID56661805
Molecular FormulaC26H29N5O6
Molecular Weight507.55 g/mol
Exact Mass507.21
IUPAC Name1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[3-[7-methoxy-6-(2-methoxyethoxy)quinazolin-4-yl]oxyphenyl]urea
SMILESCOCCOc1cc2c(Oc3cccc(NC(=O)Nc4cc(C(C)(C)C)on4)c3)ncnc2cc1OC
InChIInChI=1S/C26H29N5O6/c1-26(2,3)22-14-23(31-37-22)30-25(32)29-16-7-6-8-17(11-16)36-24-18-12-21(35-10-9-33-4)20(34-5)13-19(18)27-15-28-24/h6-8,11-15H,9-10H2,1-5H3,(H2,29,30,31,32)
InChIKeyXKLFSXPPAPEOGH-UHFFFAOYSA-N
XLogP5.39
TPSA129.86 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.55
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[3-[7-methoxy-6-(2-methoxyethoxy)quinazolin-4-yl]oxyphenyl]urea?
The IUPAC name of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[3-[7-methoxy-6-(2-methoxyethoxy)quinazolin-4-yl]oxyphenyl]urea (CID 56661805) is 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[3-[7-methoxy-6-(2-methoxyethoxy)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-(2-methoxyethoxy)quinazolin-4-yl]oxyphenyl]urea?
The canonical SMILES for 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[3-[7-methoxy-6-(2-methoxyethoxy)quinazolin-4-yl]oxyphenyl]urea is COCCOc1cc2c(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-[7-methoxy-6-(2-methoxyethoxy)quinazolin-4-yl]oxyphenyl]urea?
The InChIKey is XKLFSXPPAPEOGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O6/c1-26(2,3)22-14-23(31-37-22)30-25(32)29-16-7-6-8-17(11-16)36-24-18-12-21(35-10-9-33-4)20(34-5)13-19(18)27-15-28-24/h6-8,11-15H,9-10H2,1-5H3,(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-(2-methoxyethoxy)quinazolin-4-yl]oxyphenyl]urea?
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[3-[7-methoxy-6-(2-methoxyethoxy)quinazolin-4-yl]oxyphenyl]urea has a molecular weight of 507.55 g/mol, XLogP of 5.39, 9 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-(2-methoxyethoxy)quinazolin-4-yl]oxyphenyl]urea is sourced from PubChem (CID 56661805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).