5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methylsulfonyl-3-propan-2-ylpyrimidin-4-one

C15H15BrF2N2O4S — CID 69352155

IUPAC5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methylsulfonyl-3-propan-2-ylpyrimidin-4-one
SMILESCC(C)n1c(S(C)(=O)=O)nc(OCc2ccc(F)cc2F)c(Br)c1=O
InChIInChI=1S/C15H15BrF2N2O4S/c1-8(2)20-14(21)12(16)13(19-15(20)25(3,22)23)24-7-9-4-5-10(17)6-11(9)18/h4-6,8H,7H2,1-3H3
InChIKeyBTKCCHQGWYCLQY-UHFFFAOYSA-N
MW437.26 g/mol
LogP2.85
Rot. Bonds5

About 5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methylsulfonyl-3-propan-2-ylpyrimidin-4-one

5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methylsulfonyl-3-propan-2-ylpyrimidin-4-one (PubChem CID 69352155) has the molecular formula C15H15BrF2N2O4S and a molecular weight of 437.26 g/mol. Its IUPAC name is 5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methylsulfonyl-3-propan-2-ylpyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methylsulfonyl-3-propan-2-ylpyrimidin-4-one
PubChem CID69352155
Molecular FormulaC15H15BrF2N2O4S
Molecular Weight437.26 g/mol
Exact Mass435.99
IUPAC Name5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methylsulfonyl-3-propan-2-ylpyrimidin-4-one
SMILESCC(C)n1c(S(C)(=O)=O)nc(OCc2ccc(F)cc2F)c(Br)c1=O
InChIInChI=1S/C15H15BrF2N2O4S/c1-8(2)20-14(21)12(16)13(19-15(20)25(3,22)23)24-7-9-4-5-10(17)6-11(9)18/h4-6,8H,7H2,1-3H3
InChIKeyBTKCCHQGWYCLQY-UHFFFAOYSA-N
XLogP2.85
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.26
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-Bromo-6-[(2,4-difluorophenyl)methoxy]-3-propan-2-ylpyrimidin-4-one
CID 11516001
N-[2-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]oxyethyl]methanesulfonamide
CID 11526130
N-[2-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]amino]ethyl]methanesulfonamide
CID 11547767
N-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]methyl]methanesulfonamide
CID 11648402
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-methylsulfanyl-3-propan-2-ylpyrimidin-4-one
CID 69351794
6-[(2,4-Difluorophenyl)methoxy]-3-propan-2-ylpyrimidin-4-one
CID 69351805
6-[(2,4-Difluorophenyl)methoxy]-3-(2,2-dimethylpropyl)-2-methylsulfanylpyrimidin-4-one
CID 69351985
3-Cyclopropyl-6-[(2,4-difluorophenyl)methoxy]-2-methylsulfanylpyrimidin-4-one
CID 69351986
3-Cyclopropyl-6-[(2,4-difluorophenyl)methoxy]-2-methylsulfonylpyrimidin-4-one
CID 69352427
5-Bromo-6-[(2,4-difluorophenyl)methoxy]-2-methylsulfanyl-3-propan-2-ylpyrimidin-4-one
CID 69352503
6-[(2,4-Difluorophenyl)methoxy]-2-methylsulfanyl-3-propan-2-ylpyrimidin-4-one
CID 69352669

Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methylsulfonyl-3-propan-2-ylpyrimidin-4-one?
The IUPAC name of 5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methylsulfonyl-3-propan-2-ylpyrimidin-4-one (CID 69352155) is 5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methylsulfonyl-3-propan-2-ylpyrimidin-4-one.
What is the SMILES notation for 5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methylsulfonyl-3-propan-2-ylpyrimidin-4-one?
The canonical SMILES for 5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methylsulfonyl-3-propan-2-ylpyrimidin-4-one is CC(C)n1c(S(C)(=O)=O)nc(OCc2ccc(F)cc2F)c(Br)c1=O.
What is the InChIKey of 5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methylsulfonyl-3-propan-2-ylpyrimidin-4-one?
The InChIKey is BTKCCHQGWYCLQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrF2N2O4S/c1-8(2)20-14(21)12(16)13(19-15(20)25(3,22)23)24-7-9-4-5-10(17)6-11(9)18/h4-6,8H,7H2,1-3H3.
What are the key properties of 5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methylsulfonyl-3-propan-2-ylpyrimidin-4-one?
5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methylsulfonyl-3-propan-2-ylpyrimidin-4-one has a molecular weight of 437.26 g/mol, XLogP of 2.85, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methylsulfonyl-3-propan-2-ylpyrimidin-4-one is sourced from PubChem (CID 69352155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).