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

C20H15BrF4N2O4 — CID 21089707

IUPAC5-bromo-3-[2,6-difluoro-4-(2-hydroxyethoxy)phenyl]-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one
SMILESCc1nc(OCc2ccc(F)cc2F)c(Br)c(=O)n1-c1c(F)cc(OCCO)cc1F
InChIInChI=1S/C20H15BrF4N2O4/c1-10-26-19(31-9-11-2-3-12(22)6-14(11)23)17(21)20(29)27(10)18-15(24)7-13(8-16(18)25)30-5-4-28/h2-3,6-8,28H,4-5,9H2,1H3
InChIKeyKNXVIOIWPCHHIG-UHFFFAOYSA-N
MW503.25 g/mol
LogP3.81
Rot. Bonds7

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

5-bromo-3-[2,6-difluoro-4-(2-hydroxyethoxy)phenyl]-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one (PubChem CID 21089707) has the molecular formula C20H15BrF4N2O4 and a molecular weight of 503.25 g/mol. Its IUPAC name is 5-bromo-3-[2,6-difluoro-4-(2-hydroxyethoxy)phenyl]-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-3-[2,6-difluoro-4-(2-hydroxyethoxy)phenyl]-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one
PubChem CID21089707
Molecular FormulaC20H15BrF4N2O4
Molecular Weight503.25 g/mol
Exact Mass502.02
IUPAC Name5-bromo-3-[2,6-difluoro-4-(2-hydroxyethoxy)phenyl]-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one
SMILESCc1nc(OCc2ccc(F)cc2F)c(Br)c(=O)n1-c1c(F)cc(OCCO)cc1F
InChIInChI=1S/C20H15BrF4N2O4/c1-10-26-19(31-9-11-2-3-12(22)6-14(11)23)17(21)20(29)27(10)18-15(24)7-13(8-16(18)25)30-5-4-28/h2-3,6-8,28H,4-5,9H2,1H3
InChIKeyKNXVIOIWPCHHIG-UHFFFAOYSA-N
XLogP3.81
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.25
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-[2,6-difluoro-4-(2-hydroxyethoxy)phenyl]-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one?
The IUPAC name of 5-bromo-3-[2,6-difluoro-4-(2-hydroxyethoxy)phenyl]-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one (CID 21089707) is 5-bromo-3-[2,6-difluoro-4-(2-hydroxyethoxy)phenyl]-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one.
What is the SMILES notation for 5-bromo-3-[2,6-difluoro-4-(2-hydroxyethoxy)phenyl]-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one?
The canonical SMILES for 5-bromo-3-[2,6-difluoro-4-(2-hydroxyethoxy)phenyl]-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one is Cc1nc(OCc2ccc(F)cc2F)c(Br)c(=O)n1-c1c(F)cc(OCCO)cc1F.
What is the InChIKey of 5-bromo-3-[2,6-difluoro-4-(2-hydroxyethoxy)phenyl]-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one?
The InChIKey is KNXVIOIWPCHHIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15BrF4N2O4/c1-10-26-19(31-9-11-2-3-12(22)6-14(11)23)17(21)20(29)27(10)18-15(24)7-13(8-16(18)25)30-5-4-28/h2-3,6-8,28H,4-5,9H2,1H3.
What are the key properties of 5-bromo-3-[2,6-difluoro-4-(2-hydroxyethoxy)phenyl]-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one?
5-bromo-3-[2,6-difluoro-4-(2-hydroxyethoxy)phenyl]-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one has a molecular weight of 503.25 g/mol, XLogP of 3.81, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-[2,6-difluoro-4-(2-hydroxyethoxy)phenyl]-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one is sourced from PubChem (CID 21089707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).