2-(2-oxopropylsulfanyl)-3-phenyl-6-(trifluoromethyl)pyrimidin-4-one

C14H11F3N2O2S — CID 1481729

IUPAC2-(2-oxopropylsulfanyl)-3-phenyl-6-(trifluoromethyl)pyrimidin-4-one
SMILESCC(=O)CSc1nc(C(F)(F)F)cc(=O)n1-c1ccccc1
InChIInChI=1S/C14H11F3N2O2S/c1-9(20)8-22-13-18-11(14(15,16)17)7-12(21)19(13)10-5-3-2-4-6-10/h2-7H,8H2,1H3
InChIKeySCDPWLDOAGNOCE-UHFFFAOYSA-N
MW328.32 g/mol
LogP2.93
Rot. Bonds4

About 2-(2-oxopropylsulfanyl)-3-phenyl-6-(trifluoromethyl)pyrimidin-4-one

2-(2-oxopropylsulfanyl)-3-phenyl-6-(trifluoromethyl)pyrimidin-4-one (PubChem CID 1481729) has the molecular formula C14H11F3N2O2S and a molecular weight of 328.32 g/mol. Its IUPAC name is 2-(2-oxopropylsulfanyl)-3-phenyl-6-(trifluoromethyl)pyrimidin-4-one.

Molecular Properties

Compound Name2-(2-oxopropylsulfanyl)-3-phenyl-6-(trifluoromethyl)pyrimidin-4-one
PubChem CID1481729
Molecular FormulaC14H11F3N2O2S
Molecular Weight328.32 g/mol
Exact Mass328.05
IUPAC Name2-(2-oxopropylsulfanyl)-3-phenyl-6-(trifluoromethyl)pyrimidin-4-one
SMILESCC(=O)CSc1nc(C(F)(F)F)cc(=O)n1-c1ccccc1
InChIInChI=1S/C14H11F3N2O2S/c1-9(20)8-22-13-18-11(14(15,16)17)7-12(21)19(13)10-5-3-2-4-6-10/h2-7H,8H2,1H3
InChIKeySCDPWLDOAGNOCE-UHFFFAOYSA-N
XLogP2.93
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.32
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(3-methylphenyl)methylsulfanyl]-3-phenyl-6-(trifluoromethyl)pyrimidin-4-one
CID 1481695
2-methylsulfanyl-3-(4-phenoxyphenyl)-6-(trifluoromethyl)pyrimidin-4-one
CID 139907623
2,3-diphenyl-6-(trifluoromethyl)pyrimidin-4-one
CID 59120436
2-(4-methyl-6-oxo-1-phenylpyrimidin-2-yl)sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide
CID 3535499
2-ethylsulfanyl-6-hydroxy-3-phenylpyrimidin-4-one
CID 135402235
6-hydroxy-2-phenacylsulfanyl-3-phenylpyrimidin-4-one
CID 135402231
3-(4-methylphenyl)-2-(2-oxopropylsulfanyl)quinazolin-4-one
CID 2084795
2-(4-hydroxy-6-oxo-1-phenylpyrimidin-2-yl)sulfanyl-N-phenylacetamide
CID 135408913
1-[[5-(3-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
CID 4587115
N-(2,3-dimethylphenyl)-2-(4-methyl-6-oxo-1-phenylpyrimidin-2-yl)sulfanylacetamide
CID 4068687
N-(2,6-dibromo-4-methylphenyl)-2-(4-methyl-6-oxo-1-phenylpyrimidin-2-yl)sulfanylacetamide
CID 3535817
N-(4-chlorophenyl)-2-(4-methyl-6-oxo-1-phenylpyrimidin-2-yl)sulfanylacetamide
CID 4656952

Frequently Asked Questions

What is the IUPAC name of 2-(2-oxopropylsulfanyl)-3-phenyl-6-(trifluoromethyl)pyrimidin-4-one?
The IUPAC name of 2-(2-oxopropylsulfanyl)-3-phenyl-6-(trifluoromethyl)pyrimidin-4-one (CID 1481729) is 2-(2-oxopropylsulfanyl)-3-phenyl-6-(trifluoromethyl)pyrimidin-4-one.
What is the SMILES notation for 2-(2-oxopropylsulfanyl)-3-phenyl-6-(trifluoromethyl)pyrimidin-4-one?
The canonical SMILES for 2-(2-oxopropylsulfanyl)-3-phenyl-6-(trifluoromethyl)pyrimidin-4-one is CC(=O)CSc1nc(C(F)(F)F)cc(=O)n1-c1ccccc1.
What is the InChIKey of 2-(2-oxopropylsulfanyl)-3-phenyl-6-(trifluoromethyl)pyrimidin-4-one?
The InChIKey is SCDPWLDOAGNOCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F3N2O2S/c1-9(20)8-22-13-18-11(14(15,16)17)7-12(21)19(13)10-5-3-2-4-6-10/h2-7H,8H2,1H3.
What are the key properties of 2-(2-oxopropylsulfanyl)-3-phenyl-6-(trifluoromethyl)pyrimidin-4-one?
2-(2-oxopropylsulfanyl)-3-phenyl-6-(trifluoromethyl)pyrimidin-4-one has a molecular weight of 328.32 g/mol, XLogP of 2.93, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-oxopropylsulfanyl)-3-phenyl-6-(trifluoromethyl)pyrimidin-4-one is sourced from PubChem (CID 1481729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).