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

C25H25F2N5O5 — CID 58267732

IUPAC1-[5-(1,3-difluoro-2-methylpropan-2-yl)-1,2-oxazol-3-yl]-3-[3-(7-ethoxy-6-methoxyquinazolin-4-yl)oxyphenyl]urea
SMILESCCOc1cc2ncnc(Oc3cccc(NC(=O)Nc4cc(C(C)(CF)CF)on4)c3)c2cc1OC
InChIInChI=1S/C25H25F2N5O5/c1-4-35-20-10-18-17(9-19(20)34-3)23(29-14-28-18)36-16-7-5-6-15(8-16)30-24(33)31-22-11-21(37-32-22)25(2,12-26)13-27/h5-11,14H,4,12-13H2,1-3H3,(H2,30,31,32,33)
InChIKeyJYNHRFKRDRLWMM-UHFFFAOYSA-N
MW513.50 g/mol
LogP5.66
Rot. Bonds10

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

1-[5-(1,3-difluoro-2-methylpropan-2-yl)-1,2-oxazol-3-yl]-3-[3-(7-ethoxy-6-methoxyquinazolin-4-yl)oxyphenyl]urea (PubChem CID 58267732) has the molecular formula C25H25F2N5O5 and a molecular weight of 513.50 g/mol. Its IUPAC name is 1-[5-(1,3-difluoro-2-methylpropan-2-yl)-1,2-oxazol-3-yl]-3-[3-(7-ethoxy-6-methoxyquinazolin-4-yl)oxyphenyl]urea.

Molecular Properties

Compound Name1-[5-(1,3-difluoro-2-methylpropan-2-yl)-1,2-oxazol-3-yl]-3-[3-(7-ethoxy-6-methoxyquinazolin-4-yl)oxyphenyl]urea
PubChem CID58267732
Molecular FormulaC25H25F2N5O5
Molecular Weight513.50 g/mol
Exact Mass513.18
IUPAC Name1-[5-(1,3-difluoro-2-methylpropan-2-yl)-1,2-oxazol-3-yl]-3-[3-(7-ethoxy-6-methoxyquinazolin-4-yl)oxyphenyl]urea
SMILESCCOc1cc2ncnc(Oc3cccc(NC(=O)Nc4cc(C(C)(CF)CF)on4)c3)c2cc1OC
InChIInChI=1S/C25H25F2N5O5/c1-4-35-20-10-18-17(9-19(20)34-3)23(29-14-28-18)36-16-7-5-6-15(8-16)30-24(33)31-22-11-21(37-32-22)25(2,12-26)13-27/h5-11,14H,4,12-13H2,1-3H3,(H2,30,31,32,33)
InChIKeyJYNHRFKRDRLWMM-UHFFFAOYSA-N
XLogP5.66
TPSA120.63 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.50
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(1,3-difluoro-2-methylpropan-2-yl)-1,2-oxazol-3-yl]-3-[3-(7-ethoxy-6-methoxyquinazolin-4-yl)oxyphenyl]urea?
The IUPAC name of 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) is 1-[5-(1,3-difluoro-2-methylpropan-2-yl)-1,2-oxazol-3-yl]-3-[3-(7-ethoxy-6-methoxyquinazolin-4-yl)oxyphenyl]urea.
What is the SMILES notation for 1-[5-(1,3-difluoro-2-methylpropan-2-yl)-1,2-oxazol-3-yl]-3-[3-(7-ethoxy-6-methoxyquinazolin-4-yl)oxyphenyl]urea?
The canonical SMILES for 1-[5-(1,3-difluoro-2-methylpropan-2-yl)-1,2-oxazol-3-yl]-3-[3-(7-ethoxy-6-methoxyquinazolin-4-yl)oxyphenyl]urea is CCOc1cc2ncnc(Oc3cccc(NC(=O)Nc4cc(C(C)(CF)CF)on4)c3)c2cc1OC.
What is the InChIKey of 1-[5-(1,3-difluoro-2-methylpropan-2-yl)-1,2-oxazol-3-yl]-3-[3-(7-ethoxy-6-methoxyquinazolin-4-yl)oxyphenyl]urea?
The InChIKey is JYNHRFKRDRLWMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F2N5O5/c1-4-35-20-10-18-17(9-19(20)34-3)23(29-14-28-18)36-16-7-5-6-15(8-16)30-24(33)31-22-11-21(37-32-22)25(2,12-26)13-27/h5-11,14H,4,12-13H2,1-3H3,(H2,30,31,32,33).
What are the key properties of 1-[5-(1,3-difluoro-2-methylpropan-2-yl)-1,2-oxazol-3-yl]-3-[3-(7-ethoxy-6-methoxyquinazolin-4-yl)oxyphenyl]urea?
1-[5-(1,3-difluoro-2-methylpropan-2-yl)-1,2-oxazol-3-yl]-3-[3-(7-ethoxy-6-methoxyquinazolin-4-yl)oxyphenyl]urea has a molecular weight of 513.50 g/mol, XLogP of 5.66, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(1,3-difluoro-2-methylpropan-2-yl)-1,2-oxazol-3-yl]-3-[3-(7-ethoxy-6-methoxyquinazolin-4-yl)oxyphenyl]urea is sourced from PubChem (CID 58267732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).