5-bromo-3-(2,6-difluorophenyl)-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one

C18H11BrF4N2O2 — CID 21089729

IUPAC5-bromo-3-(2,6-difluorophenyl)-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one
SMILESCc1nc(OCc2ccc(F)cc2F)c(Br)c(=O)n1-c1c(F)cccc1F
InChIInChI=1S/C18H11BrF4N2O2/c1-9-24-17(27-8-10-5-6-11(20)7-14(10)23)15(19)18(26)25(9)16-12(21)3-2-4-13(16)22/h2-7H,8H2,1H3
InChIKeyBRTKGQOENSEIFC-UHFFFAOYSA-N
MW443.19 g/mol
LogP4.44
Rot. Bonds4

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

5-bromo-3-(2,6-difluorophenyl)-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one (PubChem CID 21089729) has the molecular formula C18H11BrF4N2O2 and a molecular weight of 443.19 g/mol. Its IUPAC name is 5-bromo-3-(2,6-difluorophenyl)-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-3-(2,6-difluorophenyl)-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one
PubChem CID21089729
Molecular FormulaC18H11BrF4N2O2
Molecular Weight443.19 g/mol
Exact Mass441.99
IUPAC Name5-bromo-3-(2,6-difluorophenyl)-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one
SMILESCc1nc(OCc2ccc(F)cc2F)c(Br)c(=O)n1-c1c(F)cccc1F
InChIInChI=1S/C18H11BrF4N2O2/c1-9-24-17(27-8-10-5-6-11(20)7-14(10)23)15(19)18(26)25(9)16-12(21)3-2-4-13(16)22/h2-7H,8H2,1H3
InChIKeyBRTKGQOENSEIFC-UHFFFAOYSA-N
XLogP4.44
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.19
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-(2,6-difluorophenyl)-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one?
The IUPAC name of 5-bromo-3-(2,6-difluorophenyl)-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one (CID 21089729) is 5-bromo-3-(2,6-difluorophenyl)-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one.
What is the SMILES notation for 5-bromo-3-(2,6-difluorophenyl)-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one?
The canonical SMILES for 5-bromo-3-(2,6-difluorophenyl)-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one is Cc1nc(OCc2ccc(F)cc2F)c(Br)c(=O)n1-c1c(F)cccc1F.
What is the InChIKey of 5-bromo-3-(2,6-difluorophenyl)-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one?
The InChIKey is BRTKGQOENSEIFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11BrF4N2O2/c1-9-24-17(27-8-10-5-6-11(20)7-14(10)23)15(19)18(26)25(9)16-12(21)3-2-4-13(16)22/h2-7H,8H2,1H3.
What are the key properties of 5-bromo-3-(2,6-difluorophenyl)-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one?
5-bromo-3-(2,6-difluorophenyl)-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one has a molecular weight of 443.19 g/mol, XLogP of 4.44, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-(2,6-difluorophenyl)-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one is sourced from PubChem (CID 21089729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).