3-methyl-2-methylsulfanyl-6-(1,1,2,2,2-pentafluoroethyl)pyrimidin-4-one

C8H7F5N2OS — CID 22406431

IUPAC3-methyl-2-methylsulfanyl-6-(1,1,2,2,2-pentafluoroethyl)pyrimidin-4-one
SMILESCSc1nc(C(F)(F)C(F)(F)F)cc(=O)n1C
InChIInChI=1S/C8H7F5N2OS/c1-15-5(16)3-4(14-6(15)17-2)7(9,10)8(11,12)13/h3H,1-2H3
InChIKeyCYDMWPTWKTVJOR-UHFFFAOYSA-N
MW274.21 g/mol
LogP2.16
Rot. Bonds2

About 3-methyl-2-methylsulfanyl-6-(1,1,2,2,2-pentafluoroethyl)pyrimidin-4-one

3-methyl-2-methylsulfanyl-6-(1,1,2,2,2-pentafluoroethyl)pyrimidin-4-one (PubChem CID 22406431) has the molecular formula C8H7F5N2OS and a molecular weight of 274.21 g/mol. Its IUPAC name is 3-methyl-2-methylsulfanyl-6-(1,1,2,2,2-pentafluoroethyl)pyrimidin-4-one.

Molecular Properties

Compound Name3-methyl-2-methylsulfanyl-6-(1,1,2,2,2-pentafluoroethyl)pyrimidin-4-one
PubChem CID22406431
Molecular FormulaC8H7F5N2OS
Molecular Weight274.21 g/mol
Exact Mass274.02
IUPAC Name3-methyl-2-methylsulfanyl-6-(1,1,2,2,2-pentafluoroethyl)pyrimidin-4-one
SMILESCSc1nc(C(F)(F)C(F)(F)F)cc(=O)n1C
InChIInChI=1S/C8H7F5N2OS/c1-15-5(16)3-4(14-6(15)17-2)7(9,10)8(11,12)13/h3H,1-2H3
InChIKeyCYDMWPTWKTVJOR-UHFFFAOYSA-N
XLogP2.16
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.21
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze 3-methyl-2-methylsulfanyl-6-(1,1,2,2,2-pentafluoroethyl)pyrimidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-methylsulfanyl-6-(1,1,2,2,2-pentafluoroethyl)pyrimidin-4-one?
The IUPAC name of 3-methyl-2-methylsulfanyl-6-(1,1,2,2,2-pentafluoroethyl)pyrimidin-4-one (CID 22406431) is 3-methyl-2-methylsulfanyl-6-(1,1,2,2,2-pentafluoroethyl)pyrimidin-4-one.
What is the SMILES notation for 3-methyl-2-methylsulfanyl-6-(1,1,2,2,2-pentafluoroethyl)pyrimidin-4-one?
The canonical SMILES for 3-methyl-2-methylsulfanyl-6-(1,1,2,2,2-pentafluoroethyl)pyrimidin-4-one is CSc1nc(C(F)(F)C(F)(F)F)cc(=O)n1C.
What is the InChIKey of 3-methyl-2-methylsulfanyl-6-(1,1,2,2,2-pentafluoroethyl)pyrimidin-4-one?
The InChIKey is CYDMWPTWKTVJOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7F5N2OS/c1-15-5(16)3-4(14-6(15)17-2)7(9,10)8(11,12)13/h3H,1-2H3.
What are the key properties of 3-methyl-2-methylsulfanyl-6-(1,1,2,2,2-pentafluoroethyl)pyrimidin-4-one?
3-methyl-2-methylsulfanyl-6-(1,1,2,2,2-pentafluoroethyl)pyrimidin-4-one has a molecular weight of 274.21 g/mol, XLogP of 2.16, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-methylsulfanyl-6-(1,1,2,2,2-pentafluoroethyl)pyrimidin-4-one is sourced from PubChem (CID 22406431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).