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

C10H13F3N2O3S — CID 18549185

IUPAC3-(2-methylpropyl)-2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-one
SMILESCC(C)Cn1c(S(C)(=O)=O)nc(C(F)(F)F)cc1=O
InChIInChI=1S/C10H13F3N2O3S/c1-6(2)5-15-8(16)4-7(10(11,12)13)14-9(15)19(3,17)18/h4,6H,5H2,1-3H3
InChIKeyWYUDBHFACRWHQE-UHFFFAOYSA-N
MW298.29 g/mol
LogP1.32
Rot. Bonds3

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

3-(2-methylpropyl)-2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-one (PubChem CID 18549185) has the molecular formula C10H13F3N2O3S and a molecular weight of 298.29 g/mol. Its IUPAC name is 3-(2-methylpropyl)-2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-one.

Molecular Properties

Compound Name3-(2-methylpropyl)-2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-one
PubChem CID18549185
Molecular FormulaC10H13F3N2O3S
Molecular Weight298.29 g/mol
Exact Mass298.06
IUPAC Name3-(2-methylpropyl)-2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-one
SMILESCC(C)Cn1c(S(C)(=O)=O)nc(C(F)(F)F)cc1=O
InChIInChI=1S/C10H13F3N2O3S/c1-6(2)5-15-8(16)4-7(10(11,12)13)14-9(15)19(3,17)18/h4,6H,5H2,1-3H3
InChIKeyWYUDBHFACRWHQE-UHFFFAOYSA-N
XLogP1.32
TPSA69.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.29
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-Sec-butyl-2-methylthio-6-trifluoromethyl-4(3h)-pyrimidinone
CID 18549193
2-Methylsulfanyl-3-propyl-6-(trifluoromethyl)pyrimidin-4-one
CID 18549195
3-ethyl-2-methylthio-6-trifluoromethyl-4(3H)-pyrimidinone
CID 18549213
3-methyl-2-methylsulfonyl-6-trifluoromethyl-4(3H)-pyrimidinone
CID 18549219
3-Butyl-2-methylsulfonyl-6-trifluoromethyl-4(3h)-pyrimidinone
CID 18549225
3-Butyl-2-methylsulfanyl-6-(trifluoromethyl)pyrimidin-4-one
CID 140176830
3-(2-Methylpropyl)-2-methylsulfanyl-6-(trifluoromethyl)pyrimidin-4-one
CID 140183369

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylpropyl)-2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-one?
The IUPAC name of 3-(2-methylpropyl)-2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-one (CID 18549185) is 3-(2-methylpropyl)-2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-one.
What is the SMILES notation for 3-(2-methylpropyl)-2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-one?
The canonical SMILES for 3-(2-methylpropyl)-2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-one is CC(C)Cn1c(S(C)(=O)=O)nc(C(F)(F)F)cc1=O.
What is the InChIKey of 3-(2-methylpropyl)-2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-one?
The InChIKey is WYUDBHFACRWHQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3N2O3S/c1-6(2)5-15-8(16)4-7(10(11,12)13)14-9(15)19(3,17)18/h4,6H,5H2,1-3H3.
What are the key properties of 3-(2-methylpropyl)-2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-one?
3-(2-methylpropyl)-2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-one has a molecular weight of 298.29 g/mol, XLogP of 1.32, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylpropyl)-2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-one is sourced from PubChem (CID 18549185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).