3-[2,4-dichloro-3-(trifluoromethylsulfanyl)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione

C13H6Cl2F6N2O2S — CID 134093648

IUPAC3-[2,4-dichloro-3-(trifluoromethylsulfanyl)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
SMILESCn1c(C(F)(F)F)cc(=O)n(-c2ccc(Cl)c(SC(F)(F)F)c2Cl)c1=O
InChIInChI=1S/C13H6Cl2F6N2O2S/c1-22-7(12(16,17)18)4-8(24)23(11(22)25)6-3-2-5(14)10(9(6)15)26-13(19,20)21/h2-4H,1H3
InChIKeyITDRDYCCWSKOMH-UHFFFAOYSA-N
MW439.16 g/mol
LogP4.47
Rot. Bonds2

About 3-[2,4-dichloro-3-(trifluoromethylsulfanyl)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione

3-[2,4-dichloro-3-(trifluoromethylsulfanyl)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione (PubChem CID 134093648) has the molecular formula C13H6Cl2F6N2O2S and a molecular weight of 439.16 g/mol. Its IUPAC name is 3-[2,4-dichloro-3-(trifluoromethylsulfanyl)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[2,4-dichloro-3-(trifluoromethylsulfanyl)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
PubChem CID134093648
Molecular FormulaC13H6Cl2F6N2O2S
Molecular Weight439.16 g/mol
Exact Mass437.94
IUPAC Name3-[2,4-dichloro-3-(trifluoromethylsulfanyl)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
SMILESCn1c(C(F)(F)F)cc(=O)n(-c2ccc(Cl)c(SC(F)(F)F)c2Cl)c1=O
InChIInChI=1S/C13H6Cl2F6N2O2S/c1-22-7(12(16,17)18)4-8(24)23(11(22)25)6-3-2-5(14)10(9(6)15)26-13(19,20)21/h2-4H,1H3
InChIKeyITDRDYCCWSKOMH-UHFFFAOYSA-N
XLogP4.47
TPSA44.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.16
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2,4-dichloro-3-(trifluoromethylsulfanyl)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
The IUPAC name of 3-[2,4-dichloro-3-(trifluoromethylsulfanyl)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione (CID 134093648) is 3-[2,4-dichloro-3-(trifluoromethylsulfanyl)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione.
What is the SMILES notation for 3-[2,4-dichloro-3-(trifluoromethylsulfanyl)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
The canonical SMILES for 3-[2,4-dichloro-3-(trifluoromethylsulfanyl)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione is Cn1c(C(F)(F)F)cc(=O)n(-c2ccc(Cl)c(SC(F)(F)F)c2Cl)c1=O.
What is the InChIKey of 3-[2,4-dichloro-3-(trifluoromethylsulfanyl)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
The InChIKey is ITDRDYCCWSKOMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6Cl2F6N2O2S/c1-22-7(12(16,17)18)4-8(24)23(11(22)25)6-3-2-5(14)10(9(6)15)26-13(19,20)21/h2-4H,1H3.
What are the key properties of 3-[2,4-dichloro-3-(trifluoromethylsulfanyl)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
3-[2,4-dichloro-3-(trifluoromethylsulfanyl)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione has a molecular weight of 439.16 g/mol, XLogP of 4.47, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,4-dichloro-3-(trifluoromethylsulfanyl)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione is sourced from PubChem (CID 134093648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).