4-methyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one

C8H9F3N2O2 — CID 136890403

IUPAC4-methyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one
SMILESCc1cc(=O)[nH]c(COCC(F)(F)F)n1
InChIInChI=1S/C8H9F3N2O2/c1-5-2-7(14)13-6(12-5)3-15-4-8(9,10)11/h2H,3-4H2,1H3,(H,12,13,14)
InChIKeyBMYCLFRONWTIBS-UHFFFAOYSA-N
MW222.17 g/mol
LogP1.16
Rot. Bonds3

About 4-methyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one

4-methyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one (PubChem CID 136890403) has the molecular formula C8H9F3N2O2 and a molecular weight of 222.17 g/mol. Its IUPAC name is 4-methyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-methyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one
PubChem CID136890403
Molecular FormulaC8H9F3N2O2
Molecular Weight222.17 g/mol
Exact Mass222.06
IUPAC Name4-methyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one
SMILESCc1cc(=O)[nH]c(COCC(F)(F)F)n1
InChIInChI=1S/C8H9F3N2O2/c1-5-2-7(14)13-6(12-5)3-15-4-8(9,10)11/h2H,3-4H2,1H3,(H,12,13,14)
InChIKeyBMYCLFRONWTIBS-UHFFFAOYSA-N
XLogP1.16
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.17
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2,6-Bis(methoxymethyl)-4(3H)-pyrimidinone
CID 135800645
2,4-dimethyl-1H-pyrimidin-6-one;2-methyl-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 160851596
4-hydroxy-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one
CID 103473467
4-(methoxymethyl)-2-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one
CID 136035624
4-[(2-methoxyethylamino)methyl]-2-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one
CID 136095484
5-fluoro-2-(methoxymethyl)-4-methyl-1H-pyrimidin-6-one
CID 136228721
2-(1-ethoxyethyl)-5-fluoro-4-methyl-1H-pyrimidin-6-one
CID 136228728
2-(ethoxymethyl)-5-fluoro-4-methyl-1H-pyrimidin-6-one
CID 136228748
5-fluoro-4-methyl-2-(propoxymethyl)-1H-pyrimidin-6-one
CID 136228867
4-(methoxymethyl)-2-(3,3,3-trifluoropropyl)-1H-pyrimidin-6-one
CID 136288767
2-[2-(2,2-difluoroethoxy)ethyl]-4-methyl-1H-pyrimidin-6-one
CID 136842422
4-methyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one
CID 136842423

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one?
The IUPAC name of 4-methyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one (CID 136890403) is 4-methyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 4-methyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 4-methyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one is Cc1cc(=O)[nH]c(COCC(F)(F)F)n1.
What is the InChIKey of 4-methyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one?
The InChIKey is BMYCLFRONWTIBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3N2O2/c1-5-2-7(14)13-6(12-5)3-15-4-8(9,10)11/h2H,3-4H2,1H3,(H,12,13,14).
What are the key properties of 4-methyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one?
4-methyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one has a molecular weight of 222.17 g/mol, XLogP of 1.16, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 136890403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).