4-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]methyl]-N-methylbenzamide

C21H18BrF2N3O3 — CID 21089016

IUPAC4-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]methyl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(Cn2c(C)nc(OCc3ccc(F)cc3F)c(Br)c2=O)cc1
InChIInChI=1S/C21H18BrF2N3O3/c1-12-26-20(30-11-15-7-8-16(23)9-17(15)24)18(22)21(29)27(12)10-13-3-5-14(6-4-13)19(28)25-2/h3-9H,10-11H2,1-2H3,(H,25,28)
InChIKeyXYQVQHCFFYDIEK-UHFFFAOYSA-N
MW478.29 g/mol
LogP3.58
Rot. Bonds6

About 4-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]methyl]-N-methylbenzamide

4-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]methyl]-N-methylbenzamide (PubChem CID 21089016) has the molecular formula C21H18BrF2N3O3 and a molecular weight of 478.29 g/mol. Its IUPAC name is 4-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]methyl]-N-methylbenzamide.

Molecular Properties

Compound Name4-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]methyl]-N-methylbenzamide
PubChem CID21089016
Molecular FormulaC21H18BrF2N3O3
Molecular Weight478.29 g/mol
Exact Mass477.05
IUPAC Name4-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]methyl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(Cn2c(C)nc(OCc3ccc(F)cc3F)c(Br)c2=O)cc1
InChIInChI=1S/C21H18BrF2N3O3/c1-12-26-20(30-11-15-7-8-16(23)9-17(15)24)18(22)21(29)27(12)10-13-3-5-14(6-4-13)19(28)25-2/h3-9H,10-11H2,1-2H3,(H,25,28)
InChIKeyXYQVQHCFFYDIEK-UHFFFAOYSA-N
XLogP3.58
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.29
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]methyl]-N-methylbenzamide?
The IUPAC name of 4-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]methyl]-N-methylbenzamide (CID 21089016) is 4-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]methyl]-N-methylbenzamide.
What is the SMILES notation for 4-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]methyl]-N-methylbenzamide?
The canonical SMILES for 4-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]methyl]-N-methylbenzamide is CNC(=O)c1ccc(Cn2c(C)nc(OCc3ccc(F)cc3F)c(Br)c2=O)cc1.
What is the InChIKey of 4-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]methyl]-N-methylbenzamide?
The InChIKey is XYQVQHCFFYDIEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrF2N3O3/c1-12-26-20(30-11-15-7-8-16(23)9-17(15)24)18(22)21(29)27(12)10-13-3-5-14(6-4-13)19(28)25-2/h3-9H,10-11H2,1-2H3,(H,25,28).
What are the key properties of 4-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]methyl]-N-methylbenzamide?
4-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]methyl]-N-methylbenzamide has a molecular weight of 478.29 g/mol, XLogP of 3.58, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]methyl]-N-methylbenzamide is sourced from PubChem (CID 21089016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).