3-butan-2-yl-2-methylsulfanyl-6-(trifluoromethyl)pyrimidin-4-one

C10H13F3N2OS — CID 18549193

IUPAC3-butan-2-yl-2-methylsulfanyl-6-(trifluoromethyl)pyrimidin-4-one
SMILESCCC(C)n1c(SC)nc(C(F)(F)F)cc1=O
InChIInChI=1S/C10H13F3N2OS/c1-4-6(2)15-8(16)5-7(10(11,12)13)14-9(15)17-3/h5-6H,4H2,1-3H3
InChIKeyQMVWOTAGYCFDLW-UHFFFAOYSA-N
MW266.29 g/mol
LogP2.95
Rot. Bonds3

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

3-butan-2-yl-2-methylsulfanyl-6-(trifluoromethyl)pyrimidin-4-one (PubChem CID 18549193) has the molecular formula C10H13F3N2OS and a molecular weight of 266.29 g/mol. Its IUPAC name is 3-butan-2-yl-2-methylsulfanyl-6-(trifluoromethyl)pyrimidin-4-one.

Molecular Properties

Compound Name3-butan-2-yl-2-methylsulfanyl-6-(trifluoromethyl)pyrimidin-4-one
PubChem CID18549193
Molecular FormulaC10H13F3N2OS
Molecular Weight266.29 g/mol
Exact Mass266.07
IUPAC Name3-butan-2-yl-2-methylsulfanyl-6-(trifluoromethyl)pyrimidin-4-one
SMILESCCC(C)n1c(SC)nc(C(F)(F)F)cc1=O
InChIInChI=1S/C10H13F3N2OS/c1-4-6(2)15-8(16)5-7(10(11,12)13)14-9(15)17-3/h5-6H,4H2,1-3H3
InChIKeyQMVWOTAGYCFDLW-UHFFFAOYSA-N
XLogP2.95
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.29
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-butan-2-yl-2-methylsulfanyl-6-(trifluoromethyl)pyrimidin-4-one?
The IUPAC name of 3-butan-2-yl-2-methylsulfanyl-6-(trifluoromethyl)pyrimidin-4-one (CID 18549193) is 3-butan-2-yl-2-methylsulfanyl-6-(trifluoromethyl)pyrimidin-4-one.
What is the SMILES notation for 3-butan-2-yl-2-methylsulfanyl-6-(trifluoromethyl)pyrimidin-4-one?
The canonical SMILES for 3-butan-2-yl-2-methylsulfanyl-6-(trifluoromethyl)pyrimidin-4-one is CCC(C)n1c(SC)nc(C(F)(F)F)cc1=O.
What is the InChIKey of 3-butan-2-yl-2-methylsulfanyl-6-(trifluoromethyl)pyrimidin-4-one?
The InChIKey is QMVWOTAGYCFDLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3N2OS/c1-4-6(2)15-8(16)5-7(10(11,12)13)14-9(15)17-3/h5-6H,4H2,1-3H3.
What are the key properties of 3-butan-2-yl-2-methylsulfanyl-6-(trifluoromethyl)pyrimidin-4-one?
3-butan-2-yl-2-methylsulfanyl-6-(trifluoromethyl)pyrimidin-4-one has a molecular weight of 266.29 g/mol, XLogP of 2.95, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-yl-2-methylsulfanyl-6-(trifluoromethyl)pyrimidin-4-one is sourced from PubChem (CID 18549193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).