3-cyclohexyl-2-methylsulfanyl-6-(trifluoromethyl)pyrimidin-4-one

C12H15F3N2OS — CID 18549223

IUPAC3-cyclohexyl-2-methylsulfanyl-6-(trifluoromethyl)pyrimidin-4-one
SMILESCSc1nc(C(F)(F)F)cc(=O)n1C1CCCCC1
InChIInChI=1S/C12H15F3N2OS/c1-19-11-16-9(12(13,14)15)7-10(18)17(11)8-5-3-2-4-6-8/h7-8H,2-6H2,1H3
InChIKeyLRPYPPKHUYCEHZ-UHFFFAOYSA-N
MW292.33 g/mol
LogP3.49
Rot. Bonds2

About 3-cyclohexyl-2-methylsulfanyl-6-(trifluoromethyl)pyrimidin-4-one

3-cyclohexyl-2-methylsulfanyl-6-(trifluoromethyl)pyrimidin-4-one (PubChem CID 18549223) has the molecular formula C12H15F3N2OS and a molecular weight of 292.33 g/mol. Its IUPAC name is 3-cyclohexyl-2-methylsulfanyl-6-(trifluoromethyl)pyrimidin-4-one.

Molecular Properties

Compound Name3-cyclohexyl-2-methylsulfanyl-6-(trifluoromethyl)pyrimidin-4-one
PubChem CID18549223
Molecular FormulaC12H15F3N2OS
Molecular Weight292.33 g/mol
Exact Mass292.09
IUPAC Name3-cyclohexyl-2-methylsulfanyl-6-(trifluoromethyl)pyrimidin-4-one
SMILESCSc1nc(C(F)(F)F)cc(=O)n1C1CCCCC1
InChIInChI=1S/C12H15F3N2OS/c1-19-11-16-9(12(13,14)15)7-10(18)17(11)8-5-3-2-4-6-8/h7-8H,2-6H2,1H3
InChIKeyLRPYPPKHUYCEHZ-UHFFFAOYSA-N
XLogP3.49
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-2-methylsulfanyl-6-(trifluoromethyl)pyrimidin-4-one?
The IUPAC name of 3-cyclohexyl-2-methylsulfanyl-6-(trifluoromethyl)pyrimidin-4-one (CID 18549223) is 3-cyclohexyl-2-methylsulfanyl-6-(trifluoromethyl)pyrimidin-4-one.
What is the SMILES notation for 3-cyclohexyl-2-methylsulfanyl-6-(trifluoromethyl)pyrimidin-4-one?
The canonical SMILES for 3-cyclohexyl-2-methylsulfanyl-6-(trifluoromethyl)pyrimidin-4-one is CSc1nc(C(F)(F)F)cc(=O)n1C1CCCCC1.
What is the InChIKey of 3-cyclohexyl-2-methylsulfanyl-6-(trifluoromethyl)pyrimidin-4-one?
The InChIKey is LRPYPPKHUYCEHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N2OS/c1-19-11-16-9(12(13,14)15)7-10(18)17(11)8-5-3-2-4-6-8/h7-8H,2-6H2,1H3.
What are the key properties of 3-cyclohexyl-2-methylsulfanyl-6-(trifluoromethyl)pyrimidin-4-one?
3-cyclohexyl-2-methylsulfanyl-6-(trifluoromethyl)pyrimidin-4-one has a molecular weight of 292.33 g/mol, XLogP of 3.49, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-2-methylsulfanyl-6-(trifluoromethyl)pyrimidin-4-one is sourced from PubChem (CID 18549223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).