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

C15H14F4N2O2S — CID 118499328

IUPAC5-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-1,3-dimethylpyrimidine-2,4-dione
SMILESCc1cc(F)c(-c2cn(C)c(=O)n(C)c2=O)cc1SCC(F)(F)F
InChIInChI=1S/C15H14F4N2O2S/c1-8-4-11(16)9(5-12(8)24-7-15(17,18)19)10-6-20(2)14(23)21(3)13(10)22/h4-6H,7H2,1-3H3
InChIKeyDNLBRKIZTNBCEK-UHFFFAOYSA-N
MW362.35 g/mol
LogP2.85
Rot. Bonds3

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

5-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-1,3-dimethylpyrimidine-2,4-dione (PubChem CID 118499328) has the molecular formula C15H14F4N2O2S and a molecular weight of 362.35 g/mol. Its IUPAC name is 5-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-1,3-dimethylpyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-1,3-dimethylpyrimidine-2,4-dione
PubChem CID118499328
Molecular FormulaC15H14F4N2O2S
Molecular Weight362.35 g/mol
Exact Mass362.07
IUPAC Name5-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-1,3-dimethylpyrimidine-2,4-dione
SMILESCc1cc(F)c(-c2cn(C)c(=O)n(C)c2=O)cc1SCC(F)(F)F
InChIInChI=1S/C15H14F4N2O2S/c1-8-4-11(16)9(5-12(8)24-7-15(17,18)19)10-6-20(2)14(23)21(3)13(10)22/h4-6H,7H2,1-3H3
InChIKeyDNLBRKIZTNBCEK-UHFFFAOYSA-N
XLogP2.85
TPSA44.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.35
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-1,3-dimethylpyrimidine-2,4-dione?
The IUPAC name of 5-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-1,3-dimethylpyrimidine-2,4-dione (CID 118499328) is 5-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-1,3-dimethylpyrimidine-2,4-dione.
What is the SMILES notation for 5-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-1,3-dimethylpyrimidine-2,4-dione?
The canonical SMILES for 5-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-1,3-dimethylpyrimidine-2,4-dione is Cc1cc(F)c(-c2cn(C)c(=O)n(C)c2=O)cc1SCC(F)(F)F.
What is the InChIKey of 5-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-1,3-dimethylpyrimidine-2,4-dione?
The InChIKey is DNLBRKIZTNBCEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F4N2O2S/c1-8-4-11(16)9(5-12(8)24-7-15(17,18)19)10-6-20(2)14(23)21(3)13(10)22/h4-6H,7H2,1-3H3.
What are the key properties of 5-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-1,3-dimethylpyrimidine-2,4-dione?
5-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-1,3-dimethylpyrimidine-2,4-dione has a molecular weight of 362.35 g/mol, XLogP of 2.85, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-1,3-dimethylpyrimidine-2,4-dione is sourced from PubChem (CID 118499328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).