6-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-3-methyl-1H-pyrimidine-2,4-dione

C14H12F4N2O2S — CID 118949058

IUPAC6-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-3-methyl-1H-pyrimidine-2,4-dione
SMILESCc1cc(F)c(-c2cc(=O)n(C)c(=O)[nH]2)cc1SCC(F)(F)F
InChIInChI=1S/C14H12F4N2O2S/c1-7-3-9(15)8(4-11(7)23-6-14(16,17)18)10-5-12(21)20(2)13(22)19-10/h3-5H,6H2,1-2H3,(H,19,22)
InChIKeyVZNLCKOVFHUBKB-UHFFFAOYSA-N
MW348.32 g/mol
LogP2.84
Rot. Bonds3

About 6-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-3-methyl-1H-pyrimidine-2,4-dione

6-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-3-methyl-1H-pyrimidine-2,4-dione (PubChem CID 118949058) has the molecular formula C14H12F4N2O2S and a molecular weight of 348.32 g/mol. Its IUPAC name is 6-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-3-methyl-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-3-methyl-1H-pyrimidine-2,4-dione
PubChem CID118949058
Molecular FormulaC14H12F4N2O2S
Molecular Weight348.32 g/mol
Exact Mass348.06
IUPAC Name6-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-3-methyl-1H-pyrimidine-2,4-dione
SMILESCc1cc(F)c(-c2cc(=O)n(C)c(=O)[nH]2)cc1SCC(F)(F)F
InChIInChI=1S/C14H12F4N2O2S/c1-7-3-9(15)8(4-11(7)23-6-14(16,17)18)10-5-12(21)20(2)13(22)19-10/h3-5H,6H2,1-2H3,(H,19,22)
InChIKeyVZNLCKOVFHUBKB-UHFFFAOYSA-N
XLogP2.84
TPSA54.86 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.32
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-3-methyl-1H-pyrimidine-2,4-dione?
The IUPAC name of 6-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-3-methyl-1H-pyrimidine-2,4-dione (CID 118949058) is 6-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-3-methyl-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 6-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-3-methyl-1H-pyrimidine-2,4-dione?
The canonical SMILES for 6-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-3-methyl-1H-pyrimidine-2,4-dione is Cc1cc(F)c(-c2cc(=O)n(C)c(=O)[nH]2)cc1SCC(F)(F)F.
What is the InChIKey of 6-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-3-methyl-1H-pyrimidine-2,4-dione?
The InChIKey is VZNLCKOVFHUBKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F4N2O2S/c1-7-3-9(15)8(4-11(7)23-6-14(16,17)18)10-5-12(21)20(2)13(22)19-10/h3-5H,6H2,1-2H3,(H,19,22).
What are the key properties of 6-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-3-methyl-1H-pyrimidine-2,4-dione?
6-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-3-methyl-1H-pyrimidine-2,4-dione has a molecular weight of 348.32 g/mol, XLogP of 2.84, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-3-methyl-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 118949058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).