1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[6-(1,3-oxazol-2-yl)pyrimidin-4-yl]oxyphenyl]urea

C21H13ClF3N5O3 — CID 58917111

IUPAC1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[6-(1,3-oxazol-2-yl)pyrimidin-4-yl]oxyphenyl]urea
SMILESO=C(Nc1ccc(Oc2cc(-c3ncco3)ncn2)cc1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C21H13ClF3N5O3/c22-16-6-3-13(9-15(16)21(23,24)25)30-20(31)29-12-1-4-14(5-2-12)33-18-10-17(27-11-28-18)19-26-7-8-32-19/h1-11H,(H2,29,30,31)
InChIKeyHVUYBMZFTAIWLM-UHFFFAOYSA-N
MW475.81 g/mol
LogP6.24
Rot. Bonds5

About 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[6-(1,3-oxazol-2-yl)pyrimidin-4-yl]oxyphenyl]urea

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[6-(1,3-oxazol-2-yl)pyrimidin-4-yl]oxyphenyl]urea (PubChem CID 58917111) has the molecular formula C21H13ClF3N5O3 and a molecular weight of 475.81 g/mol. Its IUPAC name is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[6-(1,3-oxazol-2-yl)pyrimidin-4-yl]oxyphenyl]urea.

Molecular Properties

Compound Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[6-(1,3-oxazol-2-yl)pyrimidin-4-yl]oxyphenyl]urea
PubChem CID58917111
Molecular FormulaC21H13ClF3N5O3
Molecular Weight475.81 g/mol
Exact Mass475.07
IUPAC Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[6-(1,3-oxazol-2-yl)pyrimidin-4-yl]oxyphenyl]urea
SMILESO=C(Nc1ccc(Oc2cc(-c3ncco3)ncn2)cc1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C21H13ClF3N5O3/c22-16-6-3-13(9-15(16)21(23,24)25)30-20(31)29-12-1-4-14(5-2-12)33-18-10-17(27-11-28-18)19-26-7-8-32-19/h1-11H,(H2,29,30,31)
InChIKeyHVUYBMZFTAIWLM-UHFFFAOYSA-N
XLogP6.24
TPSA102.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.81
LogP ≤ 56.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[6-(1,3-oxazol-2-yl)pyrimidin-4-yl]oxyphenyl]urea?
The IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[6-(1,3-oxazol-2-yl)pyrimidin-4-yl]oxyphenyl]urea (CID 58917111) is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[6-(1,3-oxazol-2-yl)pyrimidin-4-yl]oxyphenyl]urea.
What is the SMILES notation for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[6-(1,3-oxazol-2-yl)pyrimidin-4-yl]oxyphenyl]urea?
The canonical SMILES for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[6-(1,3-oxazol-2-yl)pyrimidin-4-yl]oxyphenyl]urea is O=C(Nc1ccc(Oc2cc(-c3ncco3)ncn2)cc1)Nc1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[6-(1,3-oxazol-2-yl)pyrimidin-4-yl]oxyphenyl]urea?
The InChIKey is HVUYBMZFTAIWLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13ClF3N5O3/c22-16-6-3-13(9-15(16)21(23,24)25)30-20(31)29-12-1-4-14(5-2-12)33-18-10-17(27-11-28-18)19-26-7-8-32-19/h1-11H,(H2,29,30,31).
What are the key properties of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[6-(1,3-oxazol-2-yl)pyrimidin-4-yl]oxyphenyl]urea?
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[6-(1,3-oxazol-2-yl)pyrimidin-4-yl]oxyphenyl]urea has a molecular weight of 475.81 g/mol, XLogP of 6.24, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[6-(1,3-oxazol-2-yl)pyrimidin-4-yl]oxyphenyl]urea is sourced from PubChem (CID 58917111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).