2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-methyl-6-(trifluoromethyl)pyrimidin-4-one

C13H9ClF4N2OS — CID 1486653

IUPAC2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-methyl-6-(trifluoromethyl)pyrimidin-4-one
SMILESCn1c(SCc2c(F)cccc2Cl)nc(C(F)(F)F)cc1=O
InChIInChI=1S/C13H9ClF4N2OS/c1-20-11(21)5-10(13(16,17)18)19-12(20)22-6-7-8(14)3-2-4-9(7)15/h2-5H,6H2,1H3
InChIKeyMNCSVLCBUUWPQG-UHFFFAOYSA-N
MW352.74 g/mol
LogP3.88
Rot. Bonds3

About 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-methyl-6-(trifluoromethyl)pyrimidin-4-one

2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-methyl-6-(trifluoromethyl)pyrimidin-4-one (PubChem CID 1486653) has the molecular formula C13H9ClF4N2OS and a molecular weight of 352.74 g/mol. Its IUPAC name is 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-methyl-6-(trifluoromethyl)pyrimidin-4-one.

Molecular Properties

Compound Name2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-methyl-6-(trifluoromethyl)pyrimidin-4-one
PubChem CID1486653
Molecular FormulaC13H9ClF4N2OS
Molecular Weight352.74 g/mol
Exact Mass352.01
IUPAC Name2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-methyl-6-(trifluoromethyl)pyrimidin-4-one
SMILESCn1c(SCc2c(F)cccc2Cl)nc(C(F)(F)F)cc1=O
InChIInChI=1S/C13H9ClF4N2OS/c1-20-11(21)5-10(13(16,17)18)19-12(20)22-6-7-8(14)3-2-4-9(7)15/h2-5H,6H2,1H3
InChIKeyMNCSVLCBUUWPQG-UHFFFAOYSA-N
XLogP3.88
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.74
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-methyl-6-(trifluoromethyl)pyrimidin-4-one?
The IUPAC name of 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-methyl-6-(trifluoromethyl)pyrimidin-4-one (CID 1486653) is 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-methyl-6-(trifluoromethyl)pyrimidin-4-one.
What is the SMILES notation for 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-methyl-6-(trifluoromethyl)pyrimidin-4-one?
The canonical SMILES for 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-methyl-6-(trifluoromethyl)pyrimidin-4-one is Cn1c(SCc2c(F)cccc2Cl)nc(C(F)(F)F)cc1=O.
What is the InChIKey of 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-methyl-6-(trifluoromethyl)pyrimidin-4-one?
The InChIKey is MNCSVLCBUUWPQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClF4N2OS/c1-20-11(21)5-10(13(16,17)18)19-12(20)22-6-7-8(14)3-2-4-9(7)15/h2-5H,6H2,1H3.
What are the key properties of 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-methyl-6-(trifluoromethyl)pyrimidin-4-one?
2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-methyl-6-(trifluoromethyl)pyrimidin-4-one has a molecular weight of 352.74 g/mol, XLogP of 3.88, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-methyl-6-(trifluoromethyl)pyrimidin-4-one is sourced from PubChem (CID 1486653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).