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

C18H11BrCl2F2N2O2 — CID 21089561

IUPAC5-bromo-3-(2,6-dichlorophenyl)-6-[(2,6-difluorophenyl)methoxy]-2-methylpyrimidin-4-one
SMILESCc1nc(OCc2c(F)cccc2F)c(Br)c(=O)n1-c1c(Cl)cccc1Cl
InChIInChI=1S/C18H11BrCl2F2N2O2/c1-9-24-17(27-8-10-13(22)6-3-7-14(10)23)15(19)18(26)25(9)16-11(20)4-2-5-12(16)21/h2-7H,8H2,1H3
InChIKeyMBYVAGISQJWUOC-UHFFFAOYSA-N
MW476.10 g/mol
LogP5.47
Rot. Bonds4

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

5-bromo-3-(2,6-dichlorophenyl)-6-[(2,6-difluorophenyl)methoxy]-2-methylpyrimidin-4-one (PubChem CID 21089561) has the molecular formula C18H11BrCl2F2N2O2 and a molecular weight of 476.10 g/mol. Its IUPAC name is 5-bromo-3-(2,6-dichlorophenyl)-6-[(2,6-difluorophenyl)methoxy]-2-methylpyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-3-(2,6-dichlorophenyl)-6-[(2,6-difluorophenyl)methoxy]-2-methylpyrimidin-4-one
PubChem CID21089561
Molecular FormulaC18H11BrCl2F2N2O2
Molecular Weight476.10 g/mol
Exact Mass473.93
IUPAC Name5-bromo-3-(2,6-dichlorophenyl)-6-[(2,6-difluorophenyl)methoxy]-2-methylpyrimidin-4-one
SMILESCc1nc(OCc2c(F)cccc2F)c(Br)c(=O)n1-c1c(Cl)cccc1Cl
InChIInChI=1S/C18H11BrCl2F2N2O2/c1-9-24-17(27-8-10-13(22)6-3-7-14(10)23)15(19)18(26)25(9)16-11(20)4-2-5-12(16)21/h2-7H,8H2,1H3
InChIKeyMBYVAGISQJWUOC-UHFFFAOYSA-N
XLogP5.47
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.10
LogP ≤ 55.47
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-dichlorophenyl)-6-[(2,6-difluorophenyl)methoxy]-2-methylpyrimidin-4-one?
The IUPAC name of 5-bromo-3-(2,6-dichlorophenyl)-6-[(2,6-difluorophenyl)methoxy]-2-methylpyrimidin-4-one (CID 21089561) is 5-bromo-3-(2,6-dichlorophenyl)-6-[(2,6-difluorophenyl)methoxy]-2-methylpyrimidin-4-one.
What is the SMILES notation for 5-bromo-3-(2,6-dichlorophenyl)-6-[(2,6-difluorophenyl)methoxy]-2-methylpyrimidin-4-one?
The canonical SMILES for 5-bromo-3-(2,6-dichlorophenyl)-6-[(2,6-difluorophenyl)methoxy]-2-methylpyrimidin-4-one is Cc1nc(OCc2c(F)cccc2F)c(Br)c(=O)n1-c1c(Cl)cccc1Cl.
What is the InChIKey of 5-bromo-3-(2,6-dichlorophenyl)-6-[(2,6-difluorophenyl)methoxy]-2-methylpyrimidin-4-one?
The InChIKey is MBYVAGISQJWUOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11BrCl2F2N2O2/c1-9-24-17(27-8-10-13(22)6-3-7-14(10)23)15(19)18(26)25(9)16-11(20)4-2-5-12(16)21/h2-7H,8H2,1H3.
What are the key properties of 5-bromo-3-(2,6-dichlorophenyl)-6-[(2,6-difluorophenyl)methoxy]-2-methylpyrimidin-4-one?
5-bromo-3-(2,6-dichlorophenyl)-6-[(2,6-difluorophenyl)methoxy]-2-methylpyrimidin-4-one has a molecular weight of 476.10 g/mol, XLogP of 5.47, 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-dichlorophenyl)-6-[(2,6-difluorophenyl)methoxy]-2-methylpyrimidin-4-one is sourced from PubChem (CID 21089561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).