3-bromo-4-[(2,4-difluorophenyl)methoxy]-1-[[5-[(dimethylamino)methyl]pyrazin-2-yl]methyl]-6-methylpyridin-2-one

C21H21BrF2N4O2 — CID 21035321

IUPAC3-bromo-4-[(2,4-difluorophenyl)methoxy]-1-[[5-[(dimethylamino)methyl]pyrazin-2-yl]methyl]-6-methylpyridin-2-one
SMILESCc1cc(OCc2ccc(F)cc2F)c(Br)c(=O)n1Cc1cnc(CN(C)C)cn1
InChIInChI=1S/C21H21BrF2N4O2/c1-13-6-19(30-12-14-4-5-15(23)7-18(14)24)20(22)21(29)28(13)11-17-9-25-16(8-26-17)10-27(2)3/h4-9H,10-12H2,1-3H3
InChIKeyKFKFGRMMMOCSOE-UHFFFAOYSA-N
MW479.33 g/mol
LogP3.68
Rot. Bonds7

About 3-bromo-4-[(2,4-difluorophenyl)methoxy]-1-[[5-[(dimethylamino)methyl]pyrazin-2-yl]methyl]-6-methylpyridin-2-one

3-bromo-4-[(2,4-difluorophenyl)methoxy]-1-[[5-[(dimethylamino)methyl]pyrazin-2-yl]methyl]-6-methylpyridin-2-one (PubChem CID 21035321) has the molecular formula C21H21BrF2N4O2 and a molecular weight of 479.33 g/mol. Its IUPAC name is 3-bromo-4-[(2,4-difluorophenyl)methoxy]-1-[[5-[(dimethylamino)methyl]pyrazin-2-yl]methyl]-6-methylpyridin-2-one.

Molecular Properties

Compound Name3-bromo-4-[(2,4-difluorophenyl)methoxy]-1-[[5-[(dimethylamino)methyl]pyrazin-2-yl]methyl]-6-methylpyridin-2-one
PubChem CID21035321
Molecular FormulaC21H21BrF2N4O2
Molecular Weight479.33 g/mol
Exact Mass478.08
IUPAC Name3-bromo-4-[(2,4-difluorophenyl)methoxy]-1-[[5-[(dimethylamino)methyl]pyrazin-2-yl]methyl]-6-methylpyridin-2-one
SMILESCc1cc(OCc2ccc(F)cc2F)c(Br)c(=O)n1Cc1cnc(CN(C)C)cn1
InChIInChI=1S/C21H21BrF2N4O2/c1-13-6-19(30-12-14-4-5-15(23)7-18(14)24)20(22)21(29)28(13)11-17-9-25-16(8-26-17)10-27(2)3/h4-9H,10-12H2,1-3H3
InChIKeyKFKFGRMMMOCSOE-UHFFFAOYSA-N
XLogP3.68
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.33
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-bromo-1-[[5-(chloromethyl)pyrazin-2-yl]methyl]-4-[(2,4-difluorophenyl)methoxy]-6-methylpyridin-2-one
CID 22051169
2-[[5-[[3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]methyl]pyrazin-2-yl]methyl-methylamino]ethyl 2,2,2-trifluoroacetate
CID 87660359
methyl N-[2-[5-[[3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]methyl]pyrazin-2-yl]ethyl]-N-methylcarbamate
CID 142275138
3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-1-[[5-(2-nitrosopropan-2-yl)pyrazin-2-yl]methyl]pyridin-2-one
CID 147300437
[5-[[3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]methyl]pyrazin-2-yl] N-methylcarbamate
CID 90990490
3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-1-(pyridin-4-ylmethyl)pyridin-2-one
CID 10194628
[4-[[3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]methyl]pyrimidin-2-yl]methanesulfinic acid
CID 138521393
1-[(3-aminophenyl)methyl]-3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methylpyridin-2-one
CID 22050290
4-[[3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]methyl]benzonitrile
CID 11270757
2-[[3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]methyl]benzonitrile
CID 11430712
1-(2H-azepin-4-ylmethyl)-3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methylpyridin-2-one
CID 142275075
3-[[3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]methyl]benzamide
CID 11431185

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[(2,4-difluorophenyl)methoxy]-1-[[5-[(dimethylamino)methyl]pyrazin-2-yl]methyl]-6-methylpyridin-2-one?
The IUPAC name of 3-bromo-4-[(2,4-difluorophenyl)methoxy]-1-[[5-[(dimethylamino)methyl]pyrazin-2-yl]methyl]-6-methylpyridin-2-one (CID 21035321) is 3-bromo-4-[(2,4-difluorophenyl)methoxy]-1-[[5-[(dimethylamino)methyl]pyrazin-2-yl]methyl]-6-methylpyridin-2-one.
What is the SMILES notation for 3-bromo-4-[(2,4-difluorophenyl)methoxy]-1-[[5-[(dimethylamino)methyl]pyrazin-2-yl]methyl]-6-methylpyridin-2-one?
The canonical SMILES for 3-bromo-4-[(2,4-difluorophenyl)methoxy]-1-[[5-[(dimethylamino)methyl]pyrazin-2-yl]methyl]-6-methylpyridin-2-one is Cc1cc(OCc2ccc(F)cc2F)c(Br)c(=O)n1Cc1cnc(CN(C)C)cn1.
What is the InChIKey of 3-bromo-4-[(2,4-difluorophenyl)methoxy]-1-[[5-[(dimethylamino)methyl]pyrazin-2-yl]methyl]-6-methylpyridin-2-one?
The InChIKey is KFKFGRMMMOCSOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrF2N4O2/c1-13-6-19(30-12-14-4-5-15(23)7-18(14)24)20(22)21(29)28(13)11-17-9-25-16(8-26-17)10-27(2)3/h4-9H,10-12H2,1-3H3.
What are the key properties of 3-bromo-4-[(2,4-difluorophenyl)methoxy]-1-[[5-[(dimethylamino)methyl]pyrazin-2-yl]methyl]-6-methylpyridin-2-one?
3-bromo-4-[(2,4-difluorophenyl)methoxy]-1-[[5-[(dimethylamino)methyl]pyrazin-2-yl]methyl]-6-methylpyridin-2-one has a molecular weight of 479.33 g/mol, XLogP of 3.68, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[(2,4-difluorophenyl)methoxy]-1-[[5-[(dimethylamino)methyl]pyrazin-2-yl]methyl]-6-methylpyridin-2-one is sourced from PubChem (CID 21035321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).