1-[4-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]-3-[2-fluoro-3-(trifluoromethyl)phenyl]urea

C25H19F4N5O2 — CID 58396427

About 1-[4-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]-3-[2-fluoro-3-(trifluoromethyl)phenyl]urea

1-[4-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]-3-[2-fluoro-3-(trifluoromethyl)phenyl]urea (PubChem CID 58396427) has the molecular formula C25H19F4N5O2 and a molecular weight of 497.45 g/mol. Its IUPAC name is 1-[4-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]-3-[2-fluoro-3-(trifluoromethyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[4-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]-3-[2-fluoro-3-(trifluoromethyl)phenyl]urea
• PubChem CID: 58396427
• Molecular Formula: C25H19F4N5O2
• Molecular Weight: 497.45 g/mol
• Exact Mass: 497.15
• IUPAC Name: 1-[4-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]-3-[2-fluoro-3-(trifluoromethyl)phenyl]urea
• SMILES: CCc1nccc(-c2cccnc2Oc2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3F)cc2)n1
• InChI: InChI=1S/C25H19F4N5O2/c1-2-21-30-14-12-19(33-21)17-5-4-13-31-23(17)36-16-10-8-15(9-11-16)32-24(35)34-20-7-3-6-18(22(20)26)25(27,28)29/h3-14H,2H2,1H3,(H2,32,34,35)
• InChIKey: YNAOCISHWDKQIB-UHFFFAOYSA-N
• XLogP: 6.70
• TPSA: 89.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.45
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]-3-[2-fluoro-3-(trifluoromethyl)phenyl]urea?

The IUPAC name of 1-[4-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]-3-[2-fluoro-3-(trifluoromethyl)phenyl]urea (CID 58396427) is 1-[4-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]-3-[2-fluoro-3-(trifluoromethyl)phenyl]urea.

What is the SMILES notation for 1-[4-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]-3-[2-fluoro-3-(trifluoromethyl)phenyl]urea?

The canonical SMILES for 1-[4-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]-3-[2-fluoro-3-(trifluoromethyl)phenyl]urea is CCc1nccc(-c2cccnc2Oc2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3F)cc2)n1.

What is the InChIKey of 1-[4-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]-3-[2-fluoro-3-(trifluoromethyl)phenyl]urea?

The InChIKey is YNAOCISHWDKQIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F4N5O2/c1-2-21-30-14-12-19(33-21)17-5-4-13-31-23(17)36-16-10-8-15(9-11-16)32-24(35)34-20-7-3-6-18(22(20)26)25(27,28)29/h3-14H,2H2,1H3,(H2,32,34,35).

What are the key properties of 1-[4-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]-3-[2-fluoro-3-(trifluoromethyl)phenyl]urea?

1-[4-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]-3-[2-fluoro-3-(trifluoromethyl)phenyl]urea has a molecular weight of 497.45 g/mol, XLogP of 6.70, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]-3-[2-fluoro-3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 58396427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).