3-methyl-2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-one

C7H7F3N2O3S — CID 18549219

IUPAC3-methyl-2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-one
SMILESCn1c(S(C)(=O)=O)nc(C(F)(F)F)cc1=O
InChIInChI=1S/C7H7F3N2O3S/c1-12-5(13)3-4(7(8,9)10)11-6(12)16(2,14)15/h3H,1-2H3
InChIKeyLICABPSGXMWLNQ-UHFFFAOYSA-N
MW256.20 g/mol
LogP0.20
Rot. Bonds1

About 3-methyl-2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-one

3-methyl-2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-one (PubChem CID 18549219) has the molecular formula C7H7F3N2O3S and a molecular weight of 256.20 g/mol. Its IUPAC name is 3-methyl-2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-one.

Molecular Properties

Compound Name3-methyl-2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-one
PubChem CID18549219
Molecular FormulaC7H7F3N2O3S
Molecular Weight256.20 g/mol
Exact Mass256.01
IUPAC Name3-methyl-2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-one
SMILESCn1c(S(C)(=O)=O)nc(C(F)(F)F)cc1=O
InChIInChI=1S/C7H7F3N2O3S/c1-12-5(13)3-4(7(8,9)10)11-6(12)16(2,14)15/h3H,1-2H3
InChIKeyLICABPSGXMWLNQ-UHFFFAOYSA-N
XLogP0.20
TPSA69.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.20
LogP ≤ 50.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-one?
The IUPAC name of 3-methyl-2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-one (CID 18549219) is 3-methyl-2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-one.
What is the SMILES notation for 3-methyl-2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-one?
The canonical SMILES for 3-methyl-2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-one is Cn1c(S(C)(=O)=O)nc(C(F)(F)F)cc1=O.
What is the InChIKey of 3-methyl-2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-one?
The InChIKey is LICABPSGXMWLNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7F3N2O3S/c1-12-5(13)3-4(7(8,9)10)11-6(12)16(2,14)15/h3H,1-2H3.
What are the key properties of 3-methyl-2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-one?
3-methyl-2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-one has a molecular weight of 256.20 g/mol, XLogP of 0.20, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-one is sourced from PubChem (CID 18549219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).