5-fluoro-2-methyl-4-(1,1,2,2,2-pentafluoroethyl)-1H-pyrimidin-6-one

C7H4F6N2O — CID 135465281

IUPAC5-fluoro-2-methyl-4-(1,1,2,2,2-pentafluoroethyl)-1H-pyrimidin-6-one
SMILESCc1nc(C(F)(F)C(F)(F)F)c(F)c(=O)[nH]1
InChIInChI=1S/C7H4F6N2O/c1-2-14-4(3(8)5(16)15-2)6(9,10)7(11,12)13/h1H3,(H,14,15,16)
InChIKeyZPAKINYKOYTUPW-UHFFFAOYSA-N
MW246.11 g/mol
LogP1.87
Rot. Bonds1

About 5-fluoro-2-methyl-4-(1,1,2,2,2-pentafluoroethyl)-1H-pyrimidin-6-one

5-fluoro-2-methyl-4-(1,1,2,2,2-pentafluoroethyl)-1H-pyrimidin-6-one (PubChem CID 135465281) has the molecular formula C7H4F6N2O and a molecular weight of 246.11 g/mol. Its IUPAC name is 5-fluoro-2-methyl-4-(1,1,2,2,2-pentafluoroethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-fluoro-2-methyl-4-(1,1,2,2,2-pentafluoroethyl)-1H-pyrimidin-6-one
PubChem CID135465281
Molecular FormulaC7H4F6N2O
Molecular Weight246.11 g/mol
Exact Mass246.02
IUPAC Name5-fluoro-2-methyl-4-(1,1,2,2,2-pentafluoroethyl)-1H-pyrimidin-6-one
SMILESCc1nc(C(F)(F)C(F)(F)F)c(F)c(=O)[nH]1
InChIInChI=1S/C7H4F6N2O/c1-2-14-4(3(8)5(16)15-2)6(9,10)7(11,12)13/h1H3,(H,14,15,16)
InChIKeyZPAKINYKOYTUPW-UHFFFAOYSA-N
XLogP1.87
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.11
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

4-Hydroxy-2-methyl-6-(trifluoromethyl)pyrimidine
CID 135416727
5-Fluoro-2,6-dimethylpyrimidin-4(1h)-one
CID 135416969
4-Hydroxy-2-methyl-6-pentafluoroethyl-5-trifluoromethylpyrimidine
CID 135485181
5-Fluoro-2-methyl-6-(trifluoromethyl)pyrimidin-4(1h)-one
CID 135438213
2,5-Dimethyl-6-trifluoromethyl-pyrimidin-4-OL
CID 135588819
2,4-dimethyl-5-(trifluoromethyl)-1H-pyrimidin-6-one
CID 135852938
2-Methyl-6-pentafluoroethyl-4H-pyrimidin-4-one
CID 136043557
5-fluoro-4-(fluoromethyl)-2-methyl-1H-pyrimidin-6-one
CID 136170861
6-(Difluoromethyl)-2-methylpyrimidin-4-ol
CID 136910432
4-ethyl-2-methyl-5-(trifluoromethyl)-1H-pyrimidin-6-one
CID 141520865
2-Methyl-5,6-bis(trifluoromethyl)-4-pyrimidinol
CID 135402244
4-ethyl-2-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one
CID 136055373

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-methyl-4-(1,1,2,2,2-pentafluoroethyl)-1H-pyrimidin-6-one?
The IUPAC name of 5-fluoro-2-methyl-4-(1,1,2,2,2-pentafluoroethyl)-1H-pyrimidin-6-one (CID 135465281) is 5-fluoro-2-methyl-4-(1,1,2,2,2-pentafluoroethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-fluoro-2-methyl-4-(1,1,2,2,2-pentafluoroethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 5-fluoro-2-methyl-4-(1,1,2,2,2-pentafluoroethyl)-1H-pyrimidin-6-one is Cc1nc(C(F)(F)C(F)(F)F)c(F)c(=O)[nH]1.
What is the InChIKey of 5-fluoro-2-methyl-4-(1,1,2,2,2-pentafluoroethyl)-1H-pyrimidin-6-one?
The InChIKey is ZPAKINYKOYTUPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4F6N2O/c1-2-14-4(3(8)5(16)15-2)6(9,10)7(11,12)13/h1H3,(H,14,15,16).
What are the key properties of 5-fluoro-2-methyl-4-(1,1,2,2,2-pentafluoroethyl)-1H-pyrimidin-6-one?
5-fluoro-2-methyl-4-(1,1,2,2,2-pentafluoroethyl)-1H-pyrimidin-6-one has a molecular weight of 246.11 g/mol, XLogP of 1.87, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-methyl-4-(1,1,2,2,2-pentafluoroethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 135465281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).