6-[(2,4-difluorophenyl)methoxy]-3-(2,2-dimethylpropyl)-2-methylsulfanylpyrimidin-4-one

C17H20F2N2O2S — CID 69351985

IUPAC6-[(2,4-difluorophenyl)methoxy]-3-(2,2-dimethylpropyl)-2-methylsulfanylpyrimidin-4-one
SMILESCSc1nc(OCc2ccc(F)cc2F)cc(=O)n1CC(C)(C)C
InChIInChI=1S/C17H20F2N2O2S/c1-17(2,3)10-21-15(22)8-14(20-16(21)24-4)23-9-11-5-6-12(18)7-13(11)19/h5-8H,9-10H2,1-4H3
InChIKeyLVKHXGABVLXXLD-UHFFFAOYSA-N
MW354.42 g/mol
LogP3.87
Rot. Bonds5

About 6-[(2,4-difluorophenyl)methoxy]-3-(2,2-dimethylpropyl)-2-methylsulfanylpyrimidin-4-one

6-[(2,4-difluorophenyl)methoxy]-3-(2,2-dimethylpropyl)-2-methylsulfanylpyrimidin-4-one (PubChem CID 69351985) has the molecular formula C17H20F2N2O2S and a molecular weight of 354.42 g/mol. Its IUPAC name is 6-[(2,4-difluorophenyl)methoxy]-3-(2,2-dimethylpropyl)-2-methylsulfanylpyrimidin-4-one.

Molecular Properties

Compound Name6-[(2,4-difluorophenyl)methoxy]-3-(2,2-dimethylpropyl)-2-methylsulfanylpyrimidin-4-one
PubChem CID69351985
Molecular FormulaC17H20F2N2O2S
Molecular Weight354.42 g/mol
Exact Mass354.12
IUPAC Name6-[(2,4-difluorophenyl)methoxy]-3-(2,2-dimethylpropyl)-2-methylsulfanylpyrimidin-4-one
SMILESCSc1nc(OCc2ccc(F)cc2F)cc(=O)n1CC(C)(C)C
InChIInChI=1S/C17H20F2N2O2S/c1-17(2,3)10-21-15(22)8-14(20-16(21)24-4)23-9-11-5-6-12(18)7-13(11)19/h5-8H,9-10H2,1-4H3
InChIKeyLVKHXGABVLXXLD-UHFFFAOYSA-N
XLogP3.87
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.42
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-Bromo-6-[(2,4-difluorophenyl)methoxy]-3-propan-2-ylpyrimidin-4-one
CID 11516001
6-[(4-Fluorophenyl)methoxy]-3-[(3-fluorophenyl)methyl]-5-methylpyrimidin-4-one
CID 21089189
6-[(4-Fluorophenyl)methoxy]-3-[(4-fluorophenyl)methyl]pyrimidin-4-one
CID 21089220
5-Bromo-6-[(2,4-difluorophenyl)methoxy]-2-methyl-3-prop-2-enylpyrimidin-4-one
CID 21089325
5-Chloro-6-[(2,4-difluorophenyl)methoxy]-2-methyl-3-prop-2-enylpyrimidin-4-one
CID 21089326
3-Cyclohexyl-6-[(2,4-difluorophenyl)methoxy]-2,5-dimethylpyrimidin-4-one
CID 21089381
6-[(2,4-Difluorophenyl)methoxy]-2-methyl-3-prop-2-ynylpyrimidin-4-one
CID 21090033
3-(Difluoromethyl)-6-phenylmethoxypyrimidin-4-one
CID 21090118
5-Chloro-6-[(2,4-difluorophenyl)methoxy]-2-methylsulfanyl-3-propan-2-ylpyrimidin-4-one
CID 69351794
6-[(2,4-Difluorophenyl)methoxy]-3-propan-2-ylpyrimidin-4-one
CID 69351805
3-Cyclopropyl-6-[(2,4-difluorophenyl)methoxy]-2-methylsulfanylpyrimidin-4-one
CID 69351986
5-Bromo-6-[(2,4-difluorophenyl)methoxy]-2-methylsulfonyl-3-propan-2-ylpyrimidin-4-one
CID 69352155

Frequently Asked Questions

What is the IUPAC name of 6-[(2,4-difluorophenyl)methoxy]-3-(2,2-dimethylpropyl)-2-methylsulfanylpyrimidin-4-one?
The IUPAC name of 6-[(2,4-difluorophenyl)methoxy]-3-(2,2-dimethylpropyl)-2-methylsulfanylpyrimidin-4-one (CID 69351985) is 6-[(2,4-difluorophenyl)methoxy]-3-(2,2-dimethylpropyl)-2-methylsulfanylpyrimidin-4-one.
What is the SMILES notation for 6-[(2,4-difluorophenyl)methoxy]-3-(2,2-dimethylpropyl)-2-methylsulfanylpyrimidin-4-one?
The canonical SMILES for 6-[(2,4-difluorophenyl)methoxy]-3-(2,2-dimethylpropyl)-2-methylsulfanylpyrimidin-4-one is CSc1nc(OCc2ccc(F)cc2F)cc(=O)n1CC(C)(C)C.
What is the InChIKey of 6-[(2,4-difluorophenyl)methoxy]-3-(2,2-dimethylpropyl)-2-methylsulfanylpyrimidin-4-one?
The InChIKey is LVKHXGABVLXXLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F2N2O2S/c1-17(2,3)10-21-15(22)8-14(20-16(21)24-4)23-9-11-5-6-12(18)7-13(11)19/h5-8H,9-10H2,1-4H3.
What are the key properties of 6-[(2,4-difluorophenyl)methoxy]-3-(2,2-dimethylpropyl)-2-methylsulfanylpyrimidin-4-one?
6-[(2,4-difluorophenyl)methoxy]-3-(2,2-dimethylpropyl)-2-methylsulfanylpyrimidin-4-one has a molecular weight of 354.42 g/mol, XLogP of 3.87, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2,4-difluorophenyl)methoxy]-3-(2,2-dimethylpropyl)-2-methylsulfanylpyrimidin-4-one is sourced from PubChem (CID 69351985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).