2-ethyl-4-[4-fluoro-3-(trifluoromethyl)phenyl]-1H-pyrimidin-6-one

C13H10F4N2O — CID 136823700

IUPAC2-ethyl-4-[4-fluoro-3-(trifluoromethyl)phenyl]-1H-pyrimidin-6-one
SMILESCCc1nc(-c2ccc(F)c(C(F)(F)F)c2)cc(=O)[nH]1
InChIInChI=1S/C13H10F4N2O/c1-2-11-18-10(6-12(20)19-11)7-3-4-9(14)8(5-7)13(15,16)17/h3-6H,2H2,1H3,(H,18,19,20)
InChIKeyGQIFOQSZEUZNEM-UHFFFAOYSA-N
MW286.23 g/mol
LogP3.16
Rot. Bonds2

About 2-ethyl-4-[4-fluoro-3-(trifluoromethyl)phenyl]-1H-pyrimidin-6-one

2-ethyl-4-[4-fluoro-3-(trifluoromethyl)phenyl]-1H-pyrimidin-6-one (PubChem CID 136823700) has the molecular formula C13H10F4N2O and a molecular weight of 286.23 g/mol. Its IUPAC name is 2-ethyl-4-[4-fluoro-3-(trifluoromethyl)phenyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-ethyl-4-[4-fluoro-3-(trifluoromethyl)phenyl]-1H-pyrimidin-6-one
PubChem CID136823700
Molecular FormulaC13H10F4N2O
Molecular Weight286.23 g/mol
Exact Mass286.07
IUPAC Name2-ethyl-4-[4-fluoro-3-(trifluoromethyl)phenyl]-1H-pyrimidin-6-one
SMILESCCc1nc(-c2ccc(F)c(C(F)(F)F)c2)cc(=O)[nH]1
InChIInChI=1S/C13H10F4N2O/c1-2-11-18-10(6-12(20)19-11)7-3-4-9(14)8(5-7)13(15,16)17/h3-6H,2H2,1H3,(H,18,19,20)
InChIKeyGQIFOQSZEUZNEM-UHFFFAOYSA-N
XLogP3.16
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.23
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-ethyl-4-(2-fluorophenyl)-1H-pyrimidin-6-one
CID 136692389
2-propyl-4-[4-(trifluoromethyl)phenyl]-1H-pyrimidin-6-one
CID 136691960
4-(4-ethoxyphenyl)-2-ethyl-1H-pyrimidin-6-one
CID 136691860
4-chloro-6-[4-fluoro-3-(trifluoromethyl)phenyl]-2-methylpyrimidine
CID 107290420
4-(4-fluoro-3-methylphenyl)-2-(trifluoromethyl)-1H-pyrimidin-6-one
CID 136802815
4-(3-chloro-4-fluorophenyl)-2-(methoxymethyl)-1H-pyrimidin-6-one
CID 136769988
2-(methoxymethyl)-4-[4-(trifluoromethyl)phenyl]-1H-pyrimidin-6-one
CID 136691964
4-(2,3-difluoro-4-methylphenyl)-2-ethyl-1H-pyrimidin-6-one
CID 136986671
2-ethyl-4-(1H-pyrrol-2-yl)-1H-pyrimidin-6-one
CID 136770537
2-(chloromethyl)-4-(4-chlorophenyl)-1H-pyrimidin-6-one
CID 137119595
2-(chloromethyl)-4-(4-fluorophenyl)-1H-pyrimidin-6-one
CID 137119593
4-(4-methylphenyl)-2-propyl-1H-pyrimidin-6-one
CID 136955380

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-[4-fluoro-3-(trifluoromethyl)phenyl]-1H-pyrimidin-6-one?
The IUPAC name of 2-ethyl-4-[4-fluoro-3-(trifluoromethyl)phenyl]-1H-pyrimidin-6-one (CID 136823700) is 2-ethyl-4-[4-fluoro-3-(trifluoromethyl)phenyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-ethyl-4-[4-fluoro-3-(trifluoromethyl)phenyl]-1H-pyrimidin-6-one?
The canonical SMILES for 2-ethyl-4-[4-fluoro-3-(trifluoromethyl)phenyl]-1H-pyrimidin-6-one is CCc1nc(-c2ccc(F)c(C(F)(F)F)c2)cc(=O)[nH]1.
What is the InChIKey of 2-ethyl-4-[4-fluoro-3-(trifluoromethyl)phenyl]-1H-pyrimidin-6-one?
The InChIKey is GQIFOQSZEUZNEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F4N2O/c1-2-11-18-10(6-12(20)19-11)7-3-4-9(14)8(5-7)13(15,16)17/h3-6H,2H2,1H3,(H,18,19,20).
What are the key properties of 2-ethyl-4-[4-fluoro-3-(trifluoromethyl)phenyl]-1H-pyrimidin-6-one?
2-ethyl-4-[4-fluoro-3-(trifluoromethyl)phenyl]-1H-pyrimidin-6-one has a molecular weight of 286.23 g/mol, XLogP of 3.16, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-[4-fluoro-3-(trifluoromethyl)phenyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 136823700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).