2-[1-(4-methoxyphenyl)-1-oxobutan-2-yl]sulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one

C16H15F3N2O3S — CID 136706532

IUPAC2-[1-(4-methoxyphenyl)-1-oxobutan-2-yl]sulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one
SMILESCCC(Sc1nc(C(F)(F)F)cc(=O)[nH]1)C(=O)c1ccc(OC)cc1
InChIInChI=1S/C16H15F3N2O3S/c1-3-11(14(23)9-4-6-10(24-2)7-5-9)25-15-20-12(16(17,18)19)8-13(22)21-15/h4-8,11H,3H2,1-2H3,(H,20,21,22)
InChIKeyURQDTSZBHMHCGO-UHFFFAOYSA-N
MW372.37 g/mol
LogP3.55
Rot. Bonds6

About 2-[1-(4-methoxyphenyl)-1-oxobutan-2-yl]sulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one

2-[1-(4-methoxyphenyl)-1-oxobutan-2-yl]sulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one (PubChem CID 136706532) has the molecular formula C16H15F3N2O3S and a molecular weight of 372.37 g/mol. Its IUPAC name is 2-[1-(4-methoxyphenyl)-1-oxobutan-2-yl]sulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[1-(4-methoxyphenyl)-1-oxobutan-2-yl]sulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one
PubChem CID136706532
Molecular FormulaC16H15F3N2O3S
Molecular Weight372.37 g/mol
Exact Mass372.08
IUPAC Name2-[1-(4-methoxyphenyl)-1-oxobutan-2-yl]sulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one
SMILESCCC(Sc1nc(C(F)(F)F)cc(=O)[nH]1)C(=O)c1ccc(OC)cc1
InChIInChI=1S/C16H15F3N2O3S/c1-3-11(14(23)9-4-6-10(24-2)7-5-9)25-15-20-12(16(17,18)19)8-13(22)21-15/h4-8,11H,3H2,1-2H3,(H,20,21,22)
InChIKeyURQDTSZBHMHCGO-UHFFFAOYSA-N
XLogP3.55
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.37
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl]sulfanyl-4-methyl-1H-pyrimidin-6-one
CID 135585314
methyl 2-[2-[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate
CID 135596879
N-(2-methoxyphenyl)-2-[[4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]butanamide
CID 136685747
1-(4-methoxyphenyl)-2-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]butan-1-one
CID 56529300
2-[[4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(2,3,4-trifluorophenyl)butanamide
CID 136685584
N-(2,4-dimethoxyphenyl)-2-[[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]butanamide
CID 136684434
2-[[4-(difluoromethoxy)phenyl]methylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 136706587
N-(2,4-dimethoxyphenyl)-2-[[4-(ethylsulfanylmethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]butanamide
CID 136686699
N-(2,4-dimethylphenyl)-2-[[4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]butanamide
CID 136685754
(2R)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]butanoate
CID 135554801
N-(4-chlorophenyl)-2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]propanamide
CID 136797556
2-[[4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]propanoic acid
CID 136923211

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-methoxyphenyl)-1-oxobutan-2-yl]sulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The IUPAC name of 2-[1-(4-methoxyphenyl)-1-oxobutan-2-yl]sulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one (CID 136706532) is 2-[1-(4-methoxyphenyl)-1-oxobutan-2-yl]sulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[1-(4-methoxyphenyl)-1-oxobutan-2-yl]sulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-[1-(4-methoxyphenyl)-1-oxobutan-2-yl]sulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one is CCC(Sc1nc(C(F)(F)F)cc(=O)[nH]1)C(=O)c1ccc(OC)cc1.
What is the InChIKey of 2-[1-(4-methoxyphenyl)-1-oxobutan-2-yl]sulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The InChIKey is URQDTSZBHMHCGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3N2O3S/c1-3-11(14(23)9-4-6-10(24-2)7-5-9)25-15-20-12(16(17,18)19)8-13(22)21-15/h4-8,11H,3H2,1-2H3,(H,20,21,22).
What are the key properties of 2-[1-(4-methoxyphenyl)-1-oxobutan-2-yl]sulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one?
2-[1-(4-methoxyphenyl)-1-oxobutan-2-yl]sulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one has a molecular weight of 372.37 g/mol, XLogP of 3.55, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-methoxyphenyl)-1-oxobutan-2-yl]sulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 136706532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).