5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methyl-3-(2,4,6-trifluorophenyl)pyrimidin-4-one

C18H10BrF5N2O2 — CID 21089642

IUPAC5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methyl-3-(2,4,6-trifluorophenyl)pyrimidin-4-one
SMILESCc1nc(OCc2ccc(F)cc2F)c(Br)c(=O)n1-c1c(F)cc(F)cc1F
InChIInChI=1S/C18H10BrF5N2O2/c1-8-25-17(28-7-9-2-3-10(20)4-12(9)22)15(19)18(27)26(8)16-13(23)5-11(21)6-14(16)24/h2-6H,7H2,1H3
InChIKeyOIXSJUFLFRGJDX-UHFFFAOYSA-N
MW461.18 g/mol
LogP4.58
Rot. Bonds4

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

5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methyl-3-(2,4,6-trifluorophenyl)pyrimidin-4-one (PubChem CID 21089642) has the molecular formula C18H10BrF5N2O2 and a molecular weight of 461.18 g/mol. Its IUPAC name is 5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methyl-3-(2,4,6-trifluorophenyl)pyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methyl-3-(2,4,6-trifluorophenyl)pyrimidin-4-one
PubChem CID21089642
Molecular FormulaC18H10BrF5N2O2
Molecular Weight461.18 g/mol
Exact Mass459.98
IUPAC Name5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methyl-3-(2,4,6-trifluorophenyl)pyrimidin-4-one
SMILESCc1nc(OCc2ccc(F)cc2F)c(Br)c(=O)n1-c1c(F)cc(F)cc1F
InChIInChI=1S/C18H10BrF5N2O2/c1-8-25-17(28-7-9-2-3-10(20)4-12(9)22)15(19)18(27)26(8)16-13(23)5-11(21)6-14(16)24/h2-6H,7H2,1H3
InChIKeyOIXSJUFLFRGJDX-UHFFFAOYSA-N
XLogP4.58
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.18
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methyl-3-(2,4,6-trifluorophenyl)pyrimidin-4-one?
The IUPAC name of 5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methyl-3-(2,4,6-trifluorophenyl)pyrimidin-4-one (CID 21089642) is 5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methyl-3-(2,4,6-trifluorophenyl)pyrimidin-4-one.
What is the SMILES notation for 5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methyl-3-(2,4,6-trifluorophenyl)pyrimidin-4-one?
The canonical SMILES for 5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methyl-3-(2,4,6-trifluorophenyl)pyrimidin-4-one is Cc1nc(OCc2ccc(F)cc2F)c(Br)c(=O)n1-c1c(F)cc(F)cc1F.
What is the InChIKey of 5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methyl-3-(2,4,6-trifluorophenyl)pyrimidin-4-one?
The InChIKey is OIXSJUFLFRGJDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10BrF5N2O2/c1-8-25-17(28-7-9-2-3-10(20)4-12(9)22)15(19)18(27)26(8)16-13(23)5-11(21)6-14(16)24/h2-6H,7H2,1H3.
What are the key properties of 5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methyl-3-(2,4,6-trifluorophenyl)pyrimidin-4-one?
5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methyl-3-(2,4,6-trifluorophenyl)pyrimidin-4-one has a molecular weight of 461.18 g/mol, XLogP of 4.58, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methyl-3-(2,4,6-trifluorophenyl)pyrimidin-4-one is sourced from PubChem (CID 21089642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).