5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-phenyl-3-propan-2-ylpyrimidin-4-one

C20H17BrF2N2O2 — CID 11532159

IUPAC5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-phenyl-3-propan-2-ylpyrimidin-4-one
SMILESCC(C)n1c(-c2ccccc2)nc(OCc2ccc(F)cc2F)c(Br)c1=O
InChIInChI=1S/C20H17BrF2N2O2/c1-12(2)25-18(13-6-4-3-5-7-13)24-19(17(21)20(25)26)27-11-14-8-9-15(22)10-16(14)23/h3-10,12H,11H2,1-2H3
InChIKeyJUNVPYLLMPVFJS-UHFFFAOYSA-N
MW435.27 g/mol
LogP5.11
Rot. Bonds5

About 5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-phenyl-3-propan-2-ylpyrimidin-4-one

5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-phenyl-3-propan-2-ylpyrimidin-4-one (PubChem CID 11532159) has the molecular formula C20H17BrF2N2O2 and a molecular weight of 435.27 g/mol. Its IUPAC name is 5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-phenyl-3-propan-2-ylpyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-phenyl-3-propan-2-ylpyrimidin-4-one
PubChem CID11532159
Molecular FormulaC20H17BrF2N2O2
Molecular Weight435.27 g/mol
Exact Mass434.04
IUPAC Name5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-phenyl-3-propan-2-ylpyrimidin-4-one
SMILESCC(C)n1c(-c2ccccc2)nc(OCc2ccc(F)cc2F)c(Br)c1=O
InChIInChI=1S/C20H17BrF2N2O2/c1-12(2)25-18(13-6-4-3-5-7-13)24-19(17(21)20(25)26)27-11-14-8-9-15(22)10-16(14)23/h3-10,12H,11H2,1-2H3
InChIKeyJUNVPYLLMPVFJS-UHFFFAOYSA-N
XLogP5.11
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.27
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-Bromo-6-[(2,4-difluorophenyl)methoxy]-2-[(4-fluorophenyl)methylamino]-3-propan-2-ylpyrimidin-4-one
CID 11496706
5-Bromo-6-[(2,4-difluorophenyl)methoxy]-3-propan-2-ylpyrimidin-4-one
CID 11516001
4-[5-Bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]benzamide
CID 11605367
1-[[2-[(5-Bromo-2-methyl-6-oxo-1-propan-2-ylpyrimidin-4-yl)oxymethyl]-5-fluorophenyl]methyl]-3-ethylurea
CID 11612212
4-{[5-bromo-4-[(2,4-difluorobenzyl)oxy]-2-methyl-6-oxopyrimidin-1(6H)-yl]methyl}-N-methylbenzamide
CID 21089016
2-[[5-Bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]methyl]benzonitrile
CID 21089087
2-[[5-Bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]methyl]benzonitrile
CID 21089089
3-[[2-(Aminomethyl)phenyl]methyl]-5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one
CID 21089151
3-[[2-(Aminomethyl)phenyl]methyl]-5-bromo-6-[(2,4-difluorophenyl)methoxy]pyrimidin-4-one
CID 21089152
3-[[3-(2-Aminoethyl)phenyl]methyl]-5-bromo-6-[(2,4-difluorophenyl)methoxy]pyrimidin-4-one
CID 21089157
3-[(3-Aminophenyl)methyl]-5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one
CID 21089175
3-[[3-(Aminomethyl)-2-fluorophenyl]methyl]-5-bromo-6-[(2,4-difluorophenyl)methoxy]pyrimidin-4-one
CID 21089176

Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-phenyl-3-propan-2-ylpyrimidin-4-one?
The IUPAC name of 5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-phenyl-3-propan-2-ylpyrimidin-4-one (CID 11532159) is 5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-phenyl-3-propan-2-ylpyrimidin-4-one.
What is the SMILES notation for 5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-phenyl-3-propan-2-ylpyrimidin-4-one?
The canonical SMILES for 5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-phenyl-3-propan-2-ylpyrimidin-4-one is CC(C)n1c(-c2ccccc2)nc(OCc2ccc(F)cc2F)c(Br)c1=O.
What is the InChIKey of 5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-phenyl-3-propan-2-ylpyrimidin-4-one?
The InChIKey is JUNVPYLLMPVFJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrF2N2O2/c1-12(2)25-18(13-6-4-3-5-7-13)24-19(17(21)20(25)26)27-11-14-8-9-15(22)10-16(14)23/h3-10,12H,11H2,1-2H3.
What are the key properties of 5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-phenyl-3-propan-2-ylpyrimidin-4-one?
5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-phenyl-3-propan-2-ylpyrimidin-4-one has a molecular weight of 435.27 g/mol, XLogP of 5.11, 5 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-phenyl-3-propan-2-ylpyrimidin-4-one is sourced from PubChem (CID 11532159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).