1-[3-(6,7-dimethoxyquinazolin-4-yl)oxy-4-fluorophenyl]-3-[5-(1,1,3,3-tetrafluoro-2-methylpropan-2-yl)-1,2-oxazol-3-yl]urea

C24H20F5N5O5 — CID 118040531

IUPAC1-[3-(6,7-dimethoxyquinazolin-4-yl)oxy-4-fluorophenyl]-3-[5-(1,1,3,3-tetrafluoro-2-methylpropan-2-yl)-1,2-oxazol-3-yl]urea
SMILESCOc1cc2ncnc(Oc3cc(NC(=O)Nc4cc(C(C)(C(F)F)C(F)F)on4)ccc3F)c2cc1OC
InChIInChI=1S/C24H20F5N5O5/c1-24(21(26)27,22(28)29)18-9-19(34-39-18)33-23(35)32-11-4-5-13(25)15(6-11)38-20-12-7-16(36-2)17(37-3)8-14(12)30-10-31-20/h4-10,21-22H,1-3H3,(H2,32,33,34,35)
InChIKeyNPASUCLXJRQKOY-UHFFFAOYSA-N
MW553.44 g/mol
LogP6.00
Rot. Bonds9

About 1-[3-(6,7-dimethoxyquinazolin-4-yl)oxy-4-fluorophenyl]-3-[5-(1,1,3,3-tetrafluoro-2-methylpropan-2-yl)-1,2-oxazol-3-yl]urea

1-[3-(6,7-dimethoxyquinazolin-4-yl)oxy-4-fluorophenyl]-3-[5-(1,1,3,3-tetrafluoro-2-methylpropan-2-yl)-1,2-oxazol-3-yl]urea (PubChem CID 118040531) has the molecular formula C24H20F5N5O5 and a molecular weight of 553.44 g/mol. Its IUPAC name is 1-[3-(6,7-dimethoxyquinazolin-4-yl)oxy-4-fluorophenyl]-3-[5-(1,1,3,3-tetrafluoro-2-methylpropan-2-yl)-1,2-oxazol-3-yl]urea.

Molecular Properties

Compound Name1-[3-(6,7-dimethoxyquinazolin-4-yl)oxy-4-fluorophenyl]-3-[5-(1,1,3,3-tetrafluoro-2-methylpropan-2-yl)-1,2-oxazol-3-yl]urea
PubChem CID118040531
Molecular FormulaC24H20F5N5O5
Molecular Weight553.44 g/mol
Exact Mass553.14
IUPAC Name1-[3-(6,7-dimethoxyquinazolin-4-yl)oxy-4-fluorophenyl]-3-[5-(1,1,3,3-tetrafluoro-2-methylpropan-2-yl)-1,2-oxazol-3-yl]urea
SMILESCOc1cc2ncnc(Oc3cc(NC(=O)Nc4cc(C(C)(C(F)F)C(F)F)on4)ccc3F)c2cc1OC
InChIInChI=1S/C24H20F5N5O5/c1-24(21(26)27,22(28)29)18-9-19(34-39-18)33-23(35)32-11-4-5-13(25)15(6-11)38-20-12-7-16(36-2)17(37-3)8-14(12)30-10-31-20/h4-10,21-22H,1-3H3,(H2,32,33,34,35)
InChIKeyNPASUCLXJRQKOY-UHFFFAOYSA-N
XLogP6.00
TPSA120.63 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.44
LogP ≤ 56.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[3-(6,7-dimethoxyquinazolin-4-yl)oxy-4-fluorophenyl]-3-[5-(1,1,3,3-tetrafluoro-2-methylpropan-2-yl)-1,2-oxazol-3-yl]urea with MolForge

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Related Compounds

1-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2-oxazol-3-yl]urea;dihydrochloride
CID 140870669
1-[5-(3,3-difluoro-2-methylbutan-2-yl)-1,2-oxazol-3-yl]-3-[3-(6,7-dimethoxyquinazolin-4-yl)oxy-2-fluorophenyl]urea
CID 143865447
1-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea
CID 22637143
1-[3-(6,7-dimethoxyquinazolin-4-yl)oxy-2-fluorophenyl]-3-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2-oxazol-3-yl]urea
CID 58267789
1-[5-(1,3-difluoro-2-methylpropan-2-yl)-1,2-oxazol-3-yl]-3-[3-(7-ethoxy-6-methoxyquinazolin-4-yl)oxyphenyl]urea
CID 58267732
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]urea
CID 135271540
1-(3-chloro-4-fluorophenyl)-3-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]urea
CID 54586238
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[3-[7-methoxy-6-(3-methylsulfonylpropoxy)quinazolin-4-yl]oxyphenyl]urea
CID 58267940
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[3-[7-methoxy-6-(oxiran-2-ylmethoxy)quinazolin-4-yl]oxyphenyl]urea
CID 87187452
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[3-[(6,7-dimethoxyquinazolin-4-yl)amino]phenyl]urea
CID 56658587
1-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2-oxazol-3-yl]propan-2-one;1-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2-oxazol-3-yl]urea;hydrochloride
CID 160806294
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[3-[7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]oxyphenyl]urea
CID 56658305

Frequently Asked Questions

What is the IUPAC name of 1-[3-(6,7-dimethoxyquinazolin-4-yl)oxy-4-fluorophenyl]-3-[5-(1,1,3,3-tetrafluoro-2-methylpropan-2-yl)-1,2-oxazol-3-yl]urea?
The IUPAC name of 1-[3-(6,7-dimethoxyquinazolin-4-yl)oxy-4-fluorophenyl]-3-[5-(1,1,3,3-tetrafluoro-2-methylpropan-2-yl)-1,2-oxazol-3-yl]urea (CID 118040531) is 1-[3-(6,7-dimethoxyquinazolin-4-yl)oxy-4-fluorophenyl]-3-[5-(1,1,3,3-tetrafluoro-2-methylpropan-2-yl)-1,2-oxazol-3-yl]urea.
What is the SMILES notation for 1-[3-(6,7-dimethoxyquinazolin-4-yl)oxy-4-fluorophenyl]-3-[5-(1,1,3,3-tetrafluoro-2-methylpropan-2-yl)-1,2-oxazol-3-yl]urea?
The canonical SMILES for 1-[3-(6,7-dimethoxyquinazolin-4-yl)oxy-4-fluorophenyl]-3-[5-(1,1,3,3-tetrafluoro-2-methylpropan-2-yl)-1,2-oxazol-3-yl]urea is COc1cc2ncnc(Oc3cc(NC(=O)Nc4cc(C(C)(C(F)F)C(F)F)on4)ccc3F)c2cc1OC.
What is the InChIKey of 1-[3-(6,7-dimethoxyquinazolin-4-yl)oxy-4-fluorophenyl]-3-[5-(1,1,3,3-tetrafluoro-2-methylpropan-2-yl)-1,2-oxazol-3-yl]urea?
The InChIKey is NPASUCLXJRQKOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F5N5O5/c1-24(21(26)27,22(28)29)18-9-19(34-39-18)33-23(35)32-11-4-5-13(25)15(6-11)38-20-12-7-16(36-2)17(37-3)8-14(12)30-10-31-20/h4-10,21-22H,1-3H3,(H2,32,33,34,35).
What are the key properties of 1-[3-(6,7-dimethoxyquinazolin-4-yl)oxy-4-fluorophenyl]-3-[5-(1,1,3,3-tetrafluoro-2-methylpropan-2-yl)-1,2-oxazol-3-yl]urea?
1-[3-(6,7-dimethoxyquinazolin-4-yl)oxy-4-fluorophenyl]-3-[5-(1,1,3,3-tetrafluoro-2-methylpropan-2-yl)-1,2-oxazol-3-yl]urea has a molecular weight of 553.44 g/mol, XLogP of 6.00, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(6,7-dimethoxyquinazolin-4-yl)oxy-4-fluorophenyl]-3-[5-(1,1,3,3-tetrafluoro-2-methylpropan-2-yl)-1,2-oxazol-3-yl]urea is sourced from PubChem (CID 118040531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).