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

C15H13ClF4N2O2S — CID 118499457

IUPAC6-chloro-5-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-1,3-dimethylpyrimidine-2,4-dione
SMILESCc1cc(F)c(-c2c(Cl)n(C)c(=O)n(C)c2=O)cc1SCC(F)(F)F
InChIInChI=1S/C15H13ClF4N2O2S/c1-7-4-9(17)8(5-10(7)25-6-15(18,19)20)11-12(16)21(2)14(24)22(3)13(11)23/h4-5H,6H2,1-3H3
InChIKeyXFFYVELHCIBSST-UHFFFAOYSA-N
MW396.79 g/mol
LogP3.51
Rot. Bonds3

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

6-chloro-5-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-1,3-dimethylpyrimidine-2,4-dione (PubChem CID 118499457) has the molecular formula C15H13ClF4N2O2S and a molecular weight of 396.79 g/mol. Its IUPAC name is 6-chloro-5-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-1,3-dimethylpyrimidine-2,4-dione.

Molecular Properties

Compound Name6-chloro-5-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-1,3-dimethylpyrimidine-2,4-dione
PubChem CID118499457
Molecular FormulaC15H13ClF4N2O2S
Molecular Weight396.79 g/mol
Exact Mass396.03
IUPAC Name6-chloro-5-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-1,3-dimethylpyrimidine-2,4-dione
SMILESCc1cc(F)c(-c2c(Cl)n(C)c(=O)n(C)c2=O)cc1SCC(F)(F)F
InChIInChI=1S/C15H13ClF4N2O2S/c1-7-4-9(17)8(5-10(7)25-6-15(18,19)20)11-12(16)21(2)14(24)22(3)13(11)23/h4-5H,6H2,1-3H3
InChIKeyXFFYVELHCIBSST-UHFFFAOYSA-N
XLogP3.51
TPSA44.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.79
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-5-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-1,3-dimethylpyrimidine-2,4-dione?
The IUPAC name of 6-chloro-5-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-1,3-dimethylpyrimidine-2,4-dione (CID 118499457) is 6-chloro-5-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-1,3-dimethylpyrimidine-2,4-dione.
What is the SMILES notation for 6-chloro-5-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-1,3-dimethylpyrimidine-2,4-dione?
The canonical SMILES for 6-chloro-5-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-1,3-dimethylpyrimidine-2,4-dione is Cc1cc(F)c(-c2c(Cl)n(C)c(=O)n(C)c2=O)cc1SCC(F)(F)F.
What is the InChIKey of 6-chloro-5-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-1,3-dimethylpyrimidine-2,4-dione?
The InChIKey is XFFYVELHCIBSST-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClF4N2O2S/c1-7-4-9(17)8(5-10(7)25-6-15(18,19)20)11-12(16)21(2)14(24)22(3)13(11)23/h4-5H,6H2,1-3H3.
What are the key properties of 6-chloro-5-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-1,3-dimethylpyrimidine-2,4-dione?
6-chloro-5-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-1,3-dimethylpyrimidine-2,4-dione has a molecular weight of 396.79 g/mol, XLogP of 3.51, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-5-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-1,3-dimethylpyrimidine-2,4-dione is sourced from PubChem (CID 118499457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).