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

C9H10F4N2O — CID 145024573

IUPAC5-fluoro-4-methyl-2-(4,4,4-trifluorobutyl)-1H-pyrimidin-6-one
SMILESCc1nc(CCCC(F)(F)F)[nH]c(=O)c1F
InChIInChI=1S/C9H10F4N2O/c1-5-7(10)8(16)15-6(14-5)3-2-4-9(11,12)13/h2-4H2,1H3,(H,14,15,16)
InChIKeyQPYBZBOUEOVQQM-UHFFFAOYSA-N
MW238.18 g/mol
LogP2.10
Rot. Bonds3

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

5-fluoro-4-methyl-2-(4,4,4-trifluorobutyl)-1H-pyrimidin-6-one (PubChem CID 145024573) has the molecular formula C9H10F4N2O and a molecular weight of 238.18 g/mol. Its IUPAC name is 5-fluoro-4-methyl-2-(4,4,4-trifluorobutyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-fluoro-4-methyl-2-(4,4,4-trifluorobutyl)-1H-pyrimidin-6-one
PubChem CID145024573
Molecular FormulaC9H10F4N2O
Molecular Weight238.18 g/mol
Exact Mass238.07
IUPAC Name5-fluoro-4-methyl-2-(4,4,4-trifluorobutyl)-1H-pyrimidin-6-one
SMILESCc1nc(CCCC(F)(F)F)[nH]c(=O)c1F
InChIInChI=1S/C9H10F4N2O/c1-5-7(10)8(16)15-6(14-5)3-2-4-9(11,12)13/h2-4H2,1H3,(H,14,15,16)
InChIKeyQPYBZBOUEOVQQM-UHFFFAOYSA-N
XLogP2.10
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.18
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-4-methyl-2-(4,4,4-trifluorobutyl)-1H-pyrimidin-6-one?
The IUPAC name of 5-fluoro-4-methyl-2-(4,4,4-trifluorobutyl)-1H-pyrimidin-6-one (CID 145024573) is 5-fluoro-4-methyl-2-(4,4,4-trifluorobutyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-fluoro-4-methyl-2-(4,4,4-trifluorobutyl)-1H-pyrimidin-6-one?
The canonical SMILES for 5-fluoro-4-methyl-2-(4,4,4-trifluorobutyl)-1H-pyrimidin-6-one is Cc1nc(CCCC(F)(F)F)[nH]c(=O)c1F.
What is the InChIKey of 5-fluoro-4-methyl-2-(4,4,4-trifluorobutyl)-1H-pyrimidin-6-one?
The InChIKey is QPYBZBOUEOVQQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F4N2O/c1-5-7(10)8(16)15-6(14-5)3-2-4-9(11,12)13/h2-4H2,1H3,(H,14,15,16).
What are the key properties of 5-fluoro-4-methyl-2-(4,4,4-trifluorobutyl)-1H-pyrimidin-6-one?
5-fluoro-4-methyl-2-(4,4,4-trifluorobutyl)-1H-pyrimidin-6-one has a molecular weight of 238.18 g/mol, XLogP of 2.10, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-4-methyl-2-(4,4,4-trifluorobutyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 145024573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).