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

C24H25BrF2N2O4 — CID 21089160

IUPAC3-[3,5-bis(2-hydroxypropan-2-yl)phenyl]-5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one
SMILESCc1nc(OCc2ccc(F)cc2F)c(Br)c(=O)n1-c1cc(C(C)(C)O)cc(C(C)(C)O)c1
InChIInChI=1S/C24H25BrF2N2O4/c1-13-28-21(33-12-14-6-7-17(26)11-19(14)27)20(25)22(30)29(13)18-9-15(23(2,3)31)8-16(10-18)24(4,5)32/h6-11,31-32H,12H2,1-5H3
InChIKeyWWJDRMMPNHQWSO-UHFFFAOYSA-N
MW523.37 g/mol
LogP4.62
Rot. Bonds6

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

3-[3,5-bis(2-hydroxypropan-2-yl)phenyl]-5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one (PubChem CID 21089160) has the molecular formula C24H25BrF2N2O4 and a molecular weight of 523.37 g/mol. Its IUPAC name is 3-[3,5-bis(2-hydroxypropan-2-yl)phenyl]-5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one.

Molecular Properties

Compound Name3-[3,5-bis(2-hydroxypropan-2-yl)phenyl]-5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one
PubChem CID21089160
Molecular FormulaC24H25BrF2N2O4
Molecular Weight523.37 g/mol
Exact Mass522.10
IUPAC Name3-[3,5-bis(2-hydroxypropan-2-yl)phenyl]-5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one
SMILESCc1nc(OCc2ccc(F)cc2F)c(Br)c(=O)n1-c1cc(C(C)(C)O)cc(C(C)(C)O)c1
InChIInChI=1S/C24H25BrF2N2O4/c1-13-28-21(33-12-14-6-7-17(26)11-19(14)27)20(25)22(30)29(13)18-9-15(23(2,3)31)8-16(10-18)24(4,5)32/h6-11,31-32H,12H2,1-5H3
InChIKeyWWJDRMMPNHQWSO-UHFFFAOYSA-N
XLogP4.62
TPSA84.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.37
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-bromo-3-(3,5-dibromo-2,6-difluoro-4-hydroxyphenyl)-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one
CID 21089575
3-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]-N-methylbenzamide
CID 21089272
[3-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]phenyl]methylcarbamic acid
CID 21089249
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
4-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]-3-fluoro-N,N-dimethylbenzamide
CID 21089405
5-chloro-6-[(2,4-difluorophenyl)methoxy]-3-[1-(2-hydroxy-2-methylpropanoyl)pyrazol-4-yl]-2-methylpyrimidin-4-one
CID 21089871
5-bromo-3-[[4-(bromomethyl)phenyl]methyl]-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one
CID 21089609
5-bromo-6-[(2,4-difluorophenyl)methoxy]-3-[2-fluoro-5-(4-methylpiperazine-1-carbonyl)phenyl]-2-methylpyrimidin-4-one
CID 21089737
N-(2-amino-2-oxoethyl)-3-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]-4-methylbenzamide
CID 21088987
3-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]-N-[(E)-2-hydroxyprop-1-enyl]-4-methylbenzamide
CID 142947559

Frequently Asked Questions

What is the IUPAC name of 3-[3,5-bis(2-hydroxypropan-2-yl)phenyl]-5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one?
The IUPAC name of 3-[3,5-bis(2-hydroxypropan-2-yl)phenyl]-5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one (CID 21089160) is 3-[3,5-bis(2-hydroxypropan-2-yl)phenyl]-5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one.
What is the SMILES notation for 3-[3,5-bis(2-hydroxypropan-2-yl)phenyl]-5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one?
The canonical SMILES for 3-[3,5-bis(2-hydroxypropan-2-yl)phenyl]-5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one is Cc1nc(OCc2ccc(F)cc2F)c(Br)c(=O)n1-c1cc(C(C)(C)O)cc(C(C)(C)O)c1.
What is the InChIKey of 3-[3,5-bis(2-hydroxypropan-2-yl)phenyl]-5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one?
The InChIKey is WWJDRMMPNHQWSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25BrF2N2O4/c1-13-28-21(33-12-14-6-7-17(26)11-19(14)27)20(25)22(30)29(13)18-9-15(23(2,3)31)8-16(10-18)24(4,5)32/h6-11,31-32H,12H2,1-5H3.
What are the key properties of 3-[3,5-bis(2-hydroxypropan-2-yl)phenyl]-5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one?
3-[3,5-bis(2-hydroxypropan-2-yl)phenyl]-5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one has a molecular weight of 523.37 g/mol, XLogP of 4.62, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-bis(2-hydroxypropan-2-yl)phenyl]-5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one is sourced from PubChem (CID 21089160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).