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

C16H15F5N2O2S — CID 118949287

IUPAC3-ethyl-5-fluoro-6-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-1-methylpyrimidine-2,4-dione
SMILESCCn1c(=O)c(F)c(-c2cc(SCC(F)(F)F)c(C)cc2F)n(C)c1=O
InChIInChI=1S/C16H15F5N2O2S/c1-4-23-14(24)12(18)13(22(3)15(23)25)9-6-11(8(2)5-10(9)17)26-7-16(19,20)21/h5-6H,4,7H2,1-3H3
InChIKeyYPNULELUXNWMTI-UHFFFAOYSA-N
MW394.37 g/mol
LogP3.47
Rot. Bonds4

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

3-ethyl-5-fluoro-6-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-1-methylpyrimidine-2,4-dione (PubChem CID 118949287) has the molecular formula C16H15F5N2O2S and a molecular weight of 394.37 g/mol. Its IUPAC name is 3-ethyl-5-fluoro-6-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-1-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name3-ethyl-5-fluoro-6-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-1-methylpyrimidine-2,4-dione
PubChem CID118949287
Molecular FormulaC16H15F5N2O2S
Molecular Weight394.37 g/mol
Exact Mass394.08
IUPAC Name3-ethyl-5-fluoro-6-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-1-methylpyrimidine-2,4-dione
SMILESCCn1c(=O)c(F)c(-c2cc(SCC(F)(F)F)c(C)cc2F)n(C)c1=O
InChIInChI=1S/C16H15F5N2O2S/c1-4-23-14(24)12(18)13(22(3)15(23)25)9-6-11(8(2)5-10(9)17)26-7-16(19,20)21/h5-6H,4,7H2,1-3H3
InChIKeyYPNULELUXNWMTI-UHFFFAOYSA-N
XLogP3.47
TPSA44.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.37
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-5-fluoro-6-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-1-methylpyrimidine-2,4-dione?
The IUPAC name of 3-ethyl-5-fluoro-6-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-1-methylpyrimidine-2,4-dione (CID 118949287) is 3-ethyl-5-fluoro-6-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-1-methylpyrimidine-2,4-dione.
What is the SMILES notation for 3-ethyl-5-fluoro-6-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-1-methylpyrimidine-2,4-dione?
The canonical SMILES for 3-ethyl-5-fluoro-6-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-1-methylpyrimidine-2,4-dione is CCn1c(=O)c(F)c(-c2cc(SCC(F)(F)F)c(C)cc2F)n(C)c1=O.
What is the InChIKey of 3-ethyl-5-fluoro-6-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-1-methylpyrimidine-2,4-dione?
The InChIKey is YPNULELUXNWMTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F5N2O2S/c1-4-23-14(24)12(18)13(22(3)15(23)25)9-6-11(8(2)5-10(9)17)26-7-16(19,20)21/h5-6H,4,7H2,1-3H3.
What are the key properties of 3-ethyl-5-fluoro-6-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-1-methylpyrimidine-2,4-dione?
3-ethyl-5-fluoro-6-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-1-methylpyrimidine-2,4-dione has a molecular weight of 394.37 g/mol, XLogP of 3.47, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-5-fluoro-6-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-1-methylpyrimidine-2,4-dione is sourced from PubChem (CID 118949287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).