1-(4-pyrimidin-4-yloxyphenyl)-3-[3-(trifluoromethyl)phenyl]urea

C18H13F3N4O2 — CID 164611394

IUPAC1-(4-pyrimidin-4-yloxyphenyl)-3-[3-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1ccc(Oc2ccncn2)cc1)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H13F3N4O2/c19-18(20,21)12-2-1-3-14(10-12)25-17(26)24-13-4-6-15(7-5-13)27-16-8-9-22-11-23-16/h1-11H,(H2,24,25,26)
InChIKeyUFOWTGKMZRYQED-UHFFFAOYSA-N
MW374.32 g/mol
LogP4.93
Rot. Bonds4

About 1-(4-pyrimidin-4-yloxyphenyl)-3-[3-(trifluoromethyl)phenyl]urea

1-(4-pyrimidin-4-yloxyphenyl)-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 164611394) has the molecular formula C18H13F3N4O2 and a molecular weight of 374.32 g/mol. Its IUPAC name is 1-(4-pyrimidin-4-yloxyphenyl)-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-(4-pyrimidin-4-yloxyphenyl)-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID164611394
Molecular FormulaC18H13F3N4O2
Molecular Weight374.32 g/mol
Exact Mass374.10
IUPAC Name1-(4-pyrimidin-4-yloxyphenyl)-3-[3-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1ccc(Oc2ccncn2)cc1)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H13F3N4O2/c19-18(20,21)12-2-1-3-14(10-12)25-17(26)24-13-4-6-15(7-5-13)27-16-8-9-22-11-23-16/h1-11H,(H2,24,25,26)
InChIKeyUFOWTGKMZRYQED-UHFFFAOYSA-N
XLogP4.93
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.32
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-pyrimidin-4-yloxyphenyl)-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-(4-pyrimidin-4-yloxyphenyl)-3-[3-(trifluoromethyl)phenyl]urea (CID 164611394) is 1-(4-pyrimidin-4-yloxyphenyl)-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-(4-pyrimidin-4-yloxyphenyl)-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-(4-pyrimidin-4-yloxyphenyl)-3-[3-(trifluoromethyl)phenyl]urea is O=C(Nc1ccc(Oc2ccncn2)cc1)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-(4-pyrimidin-4-yloxyphenyl)-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is UFOWTGKMZRYQED-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3N4O2/c19-18(20,21)12-2-1-3-14(10-12)25-17(26)24-13-4-6-15(7-5-13)27-16-8-9-22-11-23-16/h1-11H,(H2,24,25,26).
What are the key properties of 1-(4-pyrimidin-4-yloxyphenyl)-3-[3-(trifluoromethyl)phenyl]urea?
1-(4-pyrimidin-4-yloxyphenyl)-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 374.32 g/mol, XLogP of 4.93, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-pyrimidin-4-yloxyphenyl)-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 164611394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).