2,3-dimethyl-5-methylsulfanyl-6-(trifluoromethyl)pyrimidin-4-one

C8H9F3N2OS — CID 167070152

IUPAC2,3-dimethyl-5-methylsulfanyl-6-(trifluoromethyl)pyrimidin-4-one
SMILESCSc1c(C(F)(F)F)nc(C)n(C)c1=O
InChIInChI=1S/C8H9F3N2OS/c1-4-12-6(8(9,10)11)5(15-3)7(14)13(4)2/h1-3H3
InChIKeyDDJQLDJCDHQKSR-UHFFFAOYSA-N
MW238.23 g/mol
LogP1.83
Rot. Bonds1

About 2,3-dimethyl-5-methylsulfanyl-6-(trifluoromethyl)pyrimidin-4-one

2,3-dimethyl-5-methylsulfanyl-6-(trifluoromethyl)pyrimidin-4-one (PubChem CID 167070152) has the molecular formula C8H9F3N2OS and a molecular weight of 238.23 g/mol. Its IUPAC name is 2,3-dimethyl-5-methylsulfanyl-6-(trifluoromethyl)pyrimidin-4-one.

Molecular Properties

Compound Name2,3-dimethyl-5-methylsulfanyl-6-(trifluoromethyl)pyrimidin-4-one
PubChem CID167070152
Molecular FormulaC8H9F3N2OS
Molecular Weight238.23 g/mol
Exact Mass238.04
IUPAC Name2,3-dimethyl-5-methylsulfanyl-6-(trifluoromethyl)pyrimidin-4-one
SMILESCSc1c(C(F)(F)F)nc(C)n(C)c1=O
InChIInChI=1S/C8H9F3N2OS/c1-4-12-6(8(9,10)11)5(15-3)7(14)13(4)2/h1-3H3
InChIKeyDDJQLDJCDHQKSR-UHFFFAOYSA-N
XLogP1.83
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.23
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-5-methylsulfanyl-6-(trifluoromethyl)pyrimidin-4-one?
The IUPAC name of 2,3-dimethyl-5-methylsulfanyl-6-(trifluoromethyl)pyrimidin-4-one (CID 167070152) is 2,3-dimethyl-5-methylsulfanyl-6-(trifluoromethyl)pyrimidin-4-one.
What is the SMILES notation for 2,3-dimethyl-5-methylsulfanyl-6-(trifluoromethyl)pyrimidin-4-one?
The canonical SMILES for 2,3-dimethyl-5-methylsulfanyl-6-(trifluoromethyl)pyrimidin-4-one is CSc1c(C(F)(F)F)nc(C)n(C)c1=O.
What is the InChIKey of 2,3-dimethyl-5-methylsulfanyl-6-(trifluoromethyl)pyrimidin-4-one?
The InChIKey is DDJQLDJCDHQKSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3N2OS/c1-4-12-6(8(9,10)11)5(15-3)7(14)13(4)2/h1-3H3.
What are the key properties of 2,3-dimethyl-5-methylsulfanyl-6-(trifluoromethyl)pyrimidin-4-one?
2,3-dimethyl-5-methylsulfanyl-6-(trifluoromethyl)pyrimidin-4-one has a molecular weight of 238.23 g/mol, XLogP of 1.83, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-5-methylsulfanyl-6-(trifluoromethyl)pyrimidin-4-one is sourced from PubChem (CID 167070152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).