3-[2-(acetamidomethyl)-5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]-N,4-dimethylbenzamide

C23H21BrF2N4O4 — CID 21089149

IUPAC3-[2-(acetamidomethyl)-5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]-N,4-dimethylbenzamide
SMILESCNC(=O)c1ccc(C)c(-n2c(CNC(C)=O)nc(OCc3ccc(F)cc3F)c(Br)c2=O)c1
InChIInChI=1S/C23H21BrF2N4O4/c1-12-4-5-14(21(32)27-3)8-18(12)30-19(10-28-13(2)31)29-22(20(24)23(30)33)34-11-15-6-7-16(25)9-17(15)26/h4-9H,10-11H2,1-3H3,(H,27,32)(H,28,31)
InChIKeyAIMANTHJOSGZCO-UHFFFAOYSA-N
MW535.35 g/mol
LogP3.16
Rot. Bonds7

About 3-[2-(acetamidomethyl)-5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]-N,4-dimethylbenzamide

3-[2-(acetamidomethyl)-5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]-N,4-dimethylbenzamide (PubChem CID 21089149) has the molecular formula C23H21BrF2N4O4 and a molecular weight of 535.35 g/mol. Its IUPAC name is 3-[2-(acetamidomethyl)-5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]-N,4-dimethylbenzamide.

Molecular Properties

Compound Name3-[2-(acetamidomethyl)-5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]-N,4-dimethylbenzamide
PubChem CID21089149
Molecular FormulaC23H21BrF2N4O4
Molecular Weight535.35 g/mol
Exact Mass534.07
IUPAC Name3-[2-(acetamidomethyl)-5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]-N,4-dimethylbenzamide
SMILESCNC(=O)c1ccc(C)c(-n2c(CNC(C)=O)nc(OCc3ccc(F)cc3F)c(Br)c2=O)c1
InChIInChI=1S/C23H21BrF2N4O4/c1-12-4-5-14(21(32)27-3)8-18(12)30-19(10-28-13(2)31)29-22(20(24)23(30)33)34-11-15-6-7-16(25)9-17(15)26/h4-9H,10-11H2,1-3H3,(H,27,32)(H,28,31)
InChIKeyAIMANTHJOSGZCO-UHFFFAOYSA-N
XLogP3.16
TPSA102.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.35
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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-(hydroxymethyl)-6-oxopyrimidin-1-yl]-4-methylbenzamide
CID 21089229
3-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]-N-[(E)-2-hydroxyprop-1-enyl]-4-methylbenzamide
CID 142947559
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
N-(3-amino-2-methoxy-3-oxopropyl)-3-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]-4-methylbenzamide
CID 69462103
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]-N-[4-(dimethylamino)-2-hydroxy-4-oxobutyl]-4-methylbenzamide
CID 16718137
3-[3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]-4-fluoro-N-methylbenzamide
CID 22050313
3-[3-bromo-4-[(4-fluoro-2-methylphenyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]-N,4-dimethylbenzamide
CID 138530072
3-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]-N-[(2S)-2-hydroxypropyl]-4-methylbenzamide
CID 58806154
3-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]methyl]-N-methylbenzamide
CID 21089260
2-[3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]-4-N-methylbenzene-1,4-dicarboxamide
CID 21035300

Frequently Asked Questions

What is the IUPAC name of 3-[2-(acetamidomethyl)-5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]-N,4-dimethylbenzamide?
The IUPAC name of 3-[2-(acetamidomethyl)-5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]-N,4-dimethylbenzamide (CID 21089149) is 3-[2-(acetamidomethyl)-5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]-N,4-dimethylbenzamide.
What is the SMILES notation for 3-[2-(acetamidomethyl)-5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]-N,4-dimethylbenzamide?
The canonical SMILES for 3-[2-(acetamidomethyl)-5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]-N,4-dimethylbenzamide is CNC(=O)c1ccc(C)c(-n2c(CNC(C)=O)nc(OCc3ccc(F)cc3F)c(Br)c2=O)c1.
What is the InChIKey of 3-[2-(acetamidomethyl)-5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]-N,4-dimethylbenzamide?
The InChIKey is AIMANTHJOSGZCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21BrF2N4O4/c1-12-4-5-14(21(32)27-3)8-18(12)30-19(10-28-13(2)31)29-22(20(24)23(30)33)34-11-15-6-7-16(25)9-17(15)26/h4-9H,10-11H2,1-3H3,(H,27,32)(H,28,31).
What are the key properties of 3-[2-(acetamidomethyl)-5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]-N,4-dimethylbenzamide?
3-[2-(acetamidomethyl)-5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]-N,4-dimethylbenzamide has a molecular weight of 535.35 g/mol, XLogP of 3.16, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(acetamidomethyl)-5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]-N,4-dimethylbenzamide is sourced from PubChem (CID 21089149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).