1-[4-(6-acetylpyrimidin-4-yl)oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea

C20H15F3N4O3 — CID 58659361

IUPAC1-[4-(6-acetylpyrimidin-4-yl)oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESCC(=O)c1cc(Oc2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)cc2)ncn1
InChIInChI=1S/C20H15F3N4O3/c1-12(28)17-10-18(25-11-24-17)30-16-7-5-14(6-8-16)26-19(29)27-15-4-2-3-13(9-15)20(21,22)23/h2-11H,1H3,(H2,26,27,29)
InChIKeyGUGRBPMBFXXUFI-UHFFFAOYSA-N
MW416.36 g/mol
LogP5.13
Rot. Bonds5

About 1-[4-(6-acetylpyrimidin-4-yl)oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea

1-[4-(6-acetylpyrimidin-4-yl)oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 58659361) has the molecular formula C20H15F3N4O3 and a molecular weight of 416.36 g/mol. Its IUPAC name is 1-[4-(6-acetylpyrimidin-4-yl)oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-(6-acetylpyrimidin-4-yl)oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID58659361
Molecular FormulaC20H15F3N4O3
Molecular Weight416.36 g/mol
Exact Mass416.11
IUPAC Name1-[4-(6-acetylpyrimidin-4-yl)oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESCC(=O)c1cc(Oc2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)cc2)ncn1
InChIInChI=1S/C20H15F3N4O3/c1-12(28)17-10-18(25-11-24-17)30-16-7-5-14(6-8-16)26-19(29)27-15-4-2-3-13(9-15)20(21,22)23/h2-11H,1H3,(H2,26,27,29)
InChIKeyGUGRBPMBFXXUFI-UHFFFAOYSA-N
XLogP5.13
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.36
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 24998584
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CID 46929544
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CID 49781000
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CID 50915127
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CID 50994971
CID 50994971
CID 50995156
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CID 58659341
CID 58659341

Frequently Asked Questions

What is the IUPAC name of 1-[4-(6-acetylpyrimidin-4-yl)oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[4-(6-acetylpyrimidin-4-yl)oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea (CID 58659361) is 1-[4-(6-acetylpyrimidin-4-yl)oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[4-(6-acetylpyrimidin-4-yl)oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[4-(6-acetylpyrimidin-4-yl)oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea is CC(=O)c1cc(Oc2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)cc2)ncn1.
What is the InChIKey of 1-[4-(6-acetylpyrimidin-4-yl)oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is GUGRBPMBFXXUFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F3N4O3/c1-12(28)17-10-18(25-11-24-17)30-16-7-5-14(6-8-16)26-19(29)27-15-4-2-3-13(9-15)20(21,22)23/h2-11H,1H3,(H2,26,27,29).
What are the key properties of 1-[4-(6-acetylpyrimidin-4-yl)oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea?
1-[4-(6-acetylpyrimidin-4-yl)oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 416.36 g/mol, XLogP of 5.13, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(6-acetylpyrimidin-4-yl)oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 58659361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).