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

C12H6F6N2O — CID 57468662

IUPAC6-(trifluoromethyl)-4-[3-(trifluoromethyl)phenyl]-1H-pyrimidin-2-one
SMILESO=c1nc(-c2cccc(C(F)(F)F)c2)cc(C(F)(F)F)[nH]1
InChIInChI=1S/C12H6F6N2O/c13-11(14,15)7-3-1-2-6(4-7)8-5-9(12(16,17)18)20-10(21)19-8/h1-5H,(H,19,20,21)
InChIKeyFHUQIYCIZAPXDB-UHFFFAOYSA-N
MW308.18 g/mol
LogP3.47
Rot. Bonds1

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

6-(trifluoromethyl)-4-[3-(trifluoromethyl)phenyl]-1H-pyrimidin-2-one (PubChem CID 57468662) has the molecular formula C12H6F6N2O and a molecular weight of 308.18 g/mol. Its IUPAC name is 6-(trifluoromethyl)-4-[3-(trifluoromethyl)phenyl]-1H-pyrimidin-2-one.

Molecular Properties

Compound Name6-(trifluoromethyl)-4-[3-(trifluoromethyl)phenyl]-1H-pyrimidin-2-one
PubChem CID57468662
Molecular FormulaC12H6F6N2O
Molecular Weight308.18 g/mol
Exact Mass308.04
IUPAC Name6-(trifluoromethyl)-4-[3-(trifluoromethyl)phenyl]-1H-pyrimidin-2-one
SMILESO=c1nc(-c2cccc(C(F)(F)F)c2)cc(C(F)(F)F)[nH]1
InChIInChI=1S/C12H6F6N2O/c13-11(14,15)7-3-1-2-6(4-7)8-5-9(12(16,17)18)20-10(21)19-8/h1-5H,(H,19,20,21)
InChIKeyFHUQIYCIZAPXDB-UHFFFAOYSA-N
XLogP3.47
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.18
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-(trifluoromethyl)-4-[3-(trifluoromethyl)phenyl]-1H-pyrimidin-2-one?
The IUPAC name of 6-(trifluoromethyl)-4-[3-(trifluoromethyl)phenyl]-1H-pyrimidin-2-one (CID 57468662) is 6-(trifluoromethyl)-4-[3-(trifluoromethyl)phenyl]-1H-pyrimidin-2-one.
What is the SMILES notation for 6-(trifluoromethyl)-4-[3-(trifluoromethyl)phenyl]-1H-pyrimidin-2-one?
The canonical SMILES for 6-(trifluoromethyl)-4-[3-(trifluoromethyl)phenyl]-1H-pyrimidin-2-one is O=c1nc(-c2cccc(C(F)(F)F)c2)cc(C(F)(F)F)[nH]1.
What is the InChIKey of 6-(trifluoromethyl)-4-[3-(trifluoromethyl)phenyl]-1H-pyrimidin-2-one?
The InChIKey is FHUQIYCIZAPXDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6F6N2O/c13-11(14,15)7-3-1-2-6(4-7)8-5-9(12(16,17)18)20-10(21)19-8/h1-5H,(H,19,20,21).
What are the key properties of 6-(trifluoromethyl)-4-[3-(trifluoromethyl)phenyl]-1H-pyrimidin-2-one?
6-(trifluoromethyl)-4-[3-(trifluoromethyl)phenyl]-1H-pyrimidin-2-one has a molecular weight of 308.18 g/mol, XLogP of 3.47, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(trifluoromethyl)-4-[3-(trifluoromethyl)phenyl]-1H-pyrimidin-2-one is sourced from PubChem (CID 57468662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).