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

C24H24ClN5O5 — CID 56675936

IUPAC1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[2-chloro-5-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]urea
SMILESCOc1cc2ncnc(Oc3ccc(Cl)c(NC(=O)Nc4cc(C(C)(C)C)on4)c3)c2cc1OC
InChIInChI=1S/C24H24ClN5O5/c1-24(2,3)20-11-21(30-35-20)29-23(31)28-17-8-13(6-7-15(17)25)34-22-14-9-18(32-4)19(33-5)10-16(14)26-12-27-22/h6-12H,1-5H3,(H2,28,29,30,31)
InChIKeySOSHULPZORWFMN-UHFFFAOYSA-N
MW497.94 g/mol
LogP6.02
Rot. Bonds6

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

1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[2-chloro-5-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]urea (PubChem CID 56675936) has the molecular formula C24H24ClN5O5 and a molecular weight of 497.94 g/mol. Its IUPAC name is 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[2-chloro-5-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]urea.

Molecular Properties

Compound Name1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[2-chloro-5-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]urea
PubChem CID56675936
Molecular FormulaC24H24ClN5O5
Molecular Weight497.94 g/mol
Exact Mass497.15
IUPAC Name1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[2-chloro-5-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]urea
SMILESCOc1cc2ncnc(Oc3ccc(Cl)c(NC(=O)Nc4cc(C(C)(C)C)on4)c3)c2cc1OC
InChIInChI=1S/C24H24ClN5O5/c1-24(2,3)20-11-21(30-35-20)29-23(31)28-17-8-13(6-7-15(17)25)34-22-14-9-18(32-4)19(33-5)10-16(14)26-12-27-22/h6-12H,1-5H3,(H2,28,29,30,31)
InChIKeySOSHULPZORWFMN-UHFFFAOYSA-N
XLogP6.02
TPSA120.63 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.94
LogP ≤ 56.02
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-[2-chloro-5-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]urea?
The IUPAC name of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[2-chloro-5-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]urea (CID 56675936) is 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[2-chloro-5-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]urea.
What is the SMILES notation for 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[2-chloro-5-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]urea?
The canonical SMILES for 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[2-chloro-5-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]urea is COc1cc2ncnc(Oc3ccc(Cl)c(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-[2-chloro-5-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]urea?
The InChIKey is SOSHULPZORWFMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClN5O5/c1-24(2,3)20-11-21(30-35-20)29-23(31)28-17-8-13(6-7-15(17)25)34-22-14-9-18(32-4)19(33-5)10-16(14)26-12-27-22/h6-12H,1-5H3,(H2,28,29,30,31).
What are the key properties of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[2-chloro-5-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]urea?
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[2-chloro-5-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]urea has a molecular weight of 497.94 g/mol, XLogP of 6.02, 6 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-[2-chloro-5-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]urea is sourced from PubChem (CID 56675936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).