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

C18H9Br3F4N2O3 — CID 21089575

IUPAC5-bromo-3-(3,5-dibromo-2,6-difluoro-4-hydroxyphenyl)-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one
SMILESCc1nc(OCc2ccc(F)cc2F)c(Br)c(=O)n1-c1c(F)c(Br)c(O)c(Br)c1F
InChIInChI=1S/C18H9Br3F4N2O3/c1-6-26-17(30-5-7-2-3-8(22)4-9(7)23)12(21)18(29)27(6)15-13(24)10(19)16(28)11(20)14(15)25/h2-4,28H,5H2,1H3
InChIKeyXGNUUINPBNFKHQ-UHFFFAOYSA-N
MW616.99 g/mol
LogP5.67
Rot. Bonds4

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

5-bromo-3-(3,5-dibromo-2,6-difluoro-4-hydroxyphenyl)-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one (PubChem CID 21089575) has the molecular formula C18H9Br3F4N2O3 and a molecular weight of 616.99 g/mol. Its IUPAC name is 5-bromo-3-(3,5-dibromo-2,6-difluoro-4-hydroxyphenyl)-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-3-(3,5-dibromo-2,6-difluoro-4-hydroxyphenyl)-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one
PubChem CID21089575
Molecular FormulaC18H9Br3F4N2O3
Molecular Weight616.99 g/mol
Exact Mass613.81
IUPAC Name5-bromo-3-(3,5-dibromo-2,6-difluoro-4-hydroxyphenyl)-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one
SMILESCc1nc(OCc2ccc(F)cc2F)c(Br)c(=O)n1-c1c(F)c(Br)c(O)c(Br)c1F
InChIInChI=1S/C18H9Br3F4N2O3/c1-6-26-17(30-5-7-2-3-8(22)4-9(7)23)12(21)18(29)27(6)15-13(24)10(19)16(28)11(20)14(15)25/h2-4,28H,5H2,1H3
InChIKeyXGNUUINPBNFKHQ-UHFFFAOYSA-N
XLogP5.67
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.99
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

3-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]-N-methylbenzamide
CID 21089272
3-[3,5-bis(2-hydroxypropan-2-yl)phenyl]-5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one
CID 21089160
3-(5-amino-2-fluorophenyl)-5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one;hydrochloride
CID 21089222
N-[[3-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]phenyl]methyl]carbamate
CID 21089248
5-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]-4-methylpyrimidine-2-carboxamide
CID 21089627
[3-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]phenyl]methylcarbamic acid
CID 21089249
4-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]-3-fluoro-N,N-dimethylbenzamide
CID 21089405
2-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]-1-N,1-N,4-N-trimethylbenzene-1,4-dicarboxamide
CID 68677294
5-bromo-3-[[4-(bromomethyl)phenyl]methyl]-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one
CID 21089609
[2-[[5-bromo-1-(2,6-difluorophenyl)-2-methyl-6-oxopyrimidin-4-yl]oxymethyl]-5-fluorophenyl]methyl-ethylcarbamic acid
CID 69440305
6-[[2-(aminomethyl)-4-fluorophenyl]methoxy]-5-bromo-3-(2,6-difluorophenyl)-2-methylpyrimidin-4-one;2,2,2-trifluoroacetic acid
CID 21090048
5-bromo-6-[(2,4-difluorophenyl)methoxy]-3-[2-fluoro-5-(4-methylpiperazine-1-carbonyl)phenyl]-2-methylpyrimidin-4-one
CID 21089737

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-(3,5-dibromo-2,6-difluoro-4-hydroxyphenyl)-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one?
The IUPAC name of 5-bromo-3-(3,5-dibromo-2,6-difluoro-4-hydroxyphenyl)-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one (CID 21089575) is 5-bromo-3-(3,5-dibromo-2,6-difluoro-4-hydroxyphenyl)-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one.
What is the SMILES notation for 5-bromo-3-(3,5-dibromo-2,6-difluoro-4-hydroxyphenyl)-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one?
The canonical SMILES for 5-bromo-3-(3,5-dibromo-2,6-difluoro-4-hydroxyphenyl)-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one is Cc1nc(OCc2ccc(F)cc2F)c(Br)c(=O)n1-c1c(F)c(Br)c(O)c(Br)c1F.
What is the InChIKey of 5-bromo-3-(3,5-dibromo-2,6-difluoro-4-hydroxyphenyl)-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one?
The InChIKey is XGNUUINPBNFKHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H9Br3F4N2O3/c1-6-26-17(30-5-7-2-3-8(22)4-9(7)23)12(21)18(29)27(6)15-13(24)10(19)16(28)11(20)14(15)25/h2-4,28H,5H2,1H3.
What are the key properties of 5-bromo-3-(3,5-dibromo-2,6-difluoro-4-hydroxyphenyl)-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one?
5-bromo-3-(3,5-dibromo-2,6-difluoro-4-hydroxyphenyl)-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one has a molecular weight of 616.99 g/mol, XLogP of 5.67, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-(3,5-dibromo-2,6-difluoro-4-hydroxyphenyl)-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one is sourced from PubChem (CID 21089575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).