4-[(E)-2-(2,4-difluorophenyl)ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one

C13H7F5N2O — CID 5349901

IUPAC4-[(E)-2-(2,4-difluorophenyl)ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one
SMILESO=c1nc(/C=C/c2ccc(F)cc2F)cc(C(F)(F)F)[nH]1
InChIInChI=1S/C13H7F5N2O/c14-8-3-1-7(10(15)5-8)2-4-9-6-11(13(16,17)18)20-12(21)19-9/h1-6H,(H,19,20,21)/b4-2+
InChIKeyXQIUYVDITJWPBP-DUXPYHPUSA-N
MW302.20 g/mol
LogP3.24
Rot. Bonds2

About 4-[(E)-2-(2,4-difluorophenyl)ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one

4-[(E)-2-(2,4-difluorophenyl)ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one (PubChem CID 5349901) has the molecular formula C13H7F5N2O and a molecular weight of 302.20 g/mol. Its IUPAC name is 4-[(E)-2-(2,4-difluorophenyl)ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one.

Molecular Properties

Compound Name4-[(E)-2-(2,4-difluorophenyl)ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one
PubChem CID5349901
Molecular FormulaC13H7F5N2O
Molecular Weight302.20 g/mol
Exact Mass302.05
IUPAC Name4-[(E)-2-(2,4-difluorophenyl)ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one
SMILESO=c1nc(/C=C/c2ccc(F)cc2F)cc(C(F)(F)F)[nH]1
InChIInChI=1S/C13H7F5N2O/c14-8-3-1-7(10(15)5-8)2-4-9-6-11(13(16,17)18)20-12(21)19-9/h1-6H,(H,19,20,21)/b4-2+
InChIKeyXQIUYVDITJWPBP-DUXPYHPUSA-N
XLogP3.24
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.20
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-(2,4-difluorophenyl)ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one?
The IUPAC name of 4-[(E)-2-(2,4-difluorophenyl)ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one (CID 5349901) is 4-[(E)-2-(2,4-difluorophenyl)ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one.
What is the SMILES notation for 4-[(E)-2-(2,4-difluorophenyl)ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one?
The canonical SMILES for 4-[(E)-2-(2,4-difluorophenyl)ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one is O=c1nc(/C=C/c2ccc(F)cc2F)cc(C(F)(F)F)[nH]1.
What is the InChIKey of 4-[(E)-2-(2,4-difluorophenyl)ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one?
The InChIKey is XQIUYVDITJWPBP-DUXPYHPUSA-N. The full InChI is InChI=1S/C13H7F5N2O/c14-8-3-1-7(10(15)5-8)2-4-9-6-11(13(16,17)18)20-12(21)19-9/h1-6H,(H,19,20,21)/b4-2+.
What are the key properties of 4-[(E)-2-(2,4-difluorophenyl)ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one?
4-[(E)-2-(2,4-difluorophenyl)ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one has a molecular weight of 302.20 g/mol, XLogP of 3.24, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-(2,4-difluorophenyl)ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one is sourced from PubChem (CID 5349901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).