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

C25H20F3N5O2 — CID 58396410

IUPAC1-[4-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]-3-[2-(trifluoromethyl)phenyl]urea
SMILESCCc1nccc(-c2cccnc2Oc2ccc(NC(=O)Nc3ccccc3C(F)(F)F)cc2)n1
InChIInChI=1S/C25H20F3N5O2/c1-2-22-29-15-13-20(32-22)18-6-5-14-30-23(18)35-17-11-9-16(10-12-17)31-24(34)33-21-8-4-3-7-19(21)25(26,27)28/h3-15H,2H2,1H3,(H2,31,33,34)
InChIKeyQKVFPICBJSPXEK-UHFFFAOYSA-N
MW479.46 g/mol
LogP6.56
Rot. Bonds6

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

1-[4-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]-3-[2-(trifluoromethyl)phenyl]urea (PubChem CID 58396410) has the molecular formula C25H20F3N5O2 and a molecular weight of 479.46 g/mol. Its IUPAC name is 1-[4-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]-3-[2-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]-3-[2-(trifluoromethyl)phenyl]urea
PubChem CID58396410
Molecular FormulaC25H20F3N5O2
Molecular Weight479.46 g/mol
Exact Mass479.16
IUPAC Name1-[4-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]-3-[2-(trifluoromethyl)phenyl]urea
SMILESCCc1nccc(-c2cccnc2Oc2ccc(NC(=O)Nc3ccccc3C(F)(F)F)cc2)n1
InChIInChI=1S/C25H20F3N5O2/c1-2-22-29-15-13-20(32-22)18-6-5-14-30-23(18)35-17-11-9-16(10-12-17)31-24(34)33-21-8-4-3-7-19(21)25(26,27)28/h3-15H,2H2,1H3,(H2,31,33,34)
InChIKeyQKVFPICBJSPXEK-UHFFFAOYSA-N
XLogP6.56
TPSA89.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.46
LogP ≤ 56.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]-3-[2-fluoro-3-(trifluoromethyl)phenyl]urea
CID 58396427
1-[4-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]-3-(4-phenoxyphenyl)urea
CID 58397003
1-[4-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]-3-(9H-fluoren-2-yl)urea
CID 58396205
1-(5-chloro-2,4-dimethoxyphenyl)-3-[4-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]urea
CID 58397195
1-(3-tert-butylphenyl)-3-[4-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-2-methylphenyl]urea
CID 58396466
1-[4-[[3-(4-ethyl-1,3,5-triazin-2-yl)-2-pyridinyl]oxy]phenyl]-3-phenylurea
CID 58397000
1-[4-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]-3-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]urea
CID 58396865
1-(3-ethylphenyl)-3-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]urea
CID 58587813
2-(cyclopropylmethylamino)-N-[4-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]pyridine-3-carboxamide
CID 58396445
1-[3-chloro-2-[3-(dimethylamino)propyl-methylamino]-5-(trifluoromethyl)phenyl]-3-[4-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-3-methylphenyl]urea
CID 58397021
3-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-5-ethynyl-N-[3-(trifluoromethyl)phenyl]benzamide
CID 58396664
3-[[2-[4-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]acetyl]amino]benzamide
CID 58396283

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]-3-[2-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[4-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]-3-[2-(trifluoromethyl)phenyl]urea (CID 58396410) is 1-[4-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]-3-[2-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[4-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]-3-[2-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[4-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]-3-[2-(trifluoromethyl)phenyl]urea is CCc1nccc(-c2cccnc2Oc2ccc(NC(=O)Nc3ccccc3C(F)(F)F)cc2)n1.
What is the InChIKey of 1-[4-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]-3-[2-(trifluoromethyl)phenyl]urea?
The InChIKey is QKVFPICBJSPXEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F3N5O2/c1-2-22-29-15-13-20(32-22)18-6-5-14-30-23(18)35-17-11-9-16(10-12-17)31-24(34)33-21-8-4-3-7-19(21)25(26,27)28/h3-15H,2H2,1H3,(H2,31,33,34).
What are the key properties of 1-[4-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]-3-[2-(trifluoromethyl)phenyl]urea?
1-[4-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]-3-[2-(trifluoromethyl)phenyl]urea has a molecular weight of 479.46 g/mol, XLogP of 6.56, 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-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 58396410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).