3-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]methyl]-N-propan-2-ylbenzamide

C23H22BrF2N3O3 — CID 21089259

IUPAC3-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]methyl]-N-propan-2-ylbenzamide
SMILESCc1nc(OCc2ccc(F)cc2F)c(Br)c(=O)n1Cc1cccc(C(=O)NC(C)C)c1
InChIInChI=1S/C23H22BrF2N3O3/c1-13(2)27-21(30)16-6-4-5-15(9-16)11-29-14(3)28-22(20(24)23(29)31)32-12-17-7-8-18(25)10-19(17)26/h4-10,13H,11-12H2,1-3H3,(H,27,30)
InChIKeyWXRUSNFYCATFJT-UHFFFAOYSA-N
MW506.35 g/mol
LogP4.36
Rot. Bonds7

About 3-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]methyl]-N-propan-2-ylbenzamide

3-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]methyl]-N-propan-2-ylbenzamide (PubChem CID 21089259) has the molecular formula C23H22BrF2N3O3 and a molecular weight of 506.35 g/mol. Its IUPAC name is 3-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]methyl]-N-propan-2-ylbenzamide.

Molecular Properties

Compound Name3-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]methyl]-N-propan-2-ylbenzamide
PubChem CID21089259
Molecular FormulaC23H22BrF2N3O3
Molecular Weight506.35 g/mol
Exact Mass505.08
IUPAC Name3-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]methyl]-N-propan-2-ylbenzamide
SMILESCc1nc(OCc2ccc(F)cc2F)c(Br)c(=O)n1Cc1cccc(C(=O)NC(C)C)c1
InChIInChI=1S/C23H22BrF2N3O3/c1-13(2)27-21(30)16-6-4-5-15(9-16)11-29-14(3)28-22(20(24)23(29)31)32-12-17-7-8-18(25)10-19(17)26/h4-10,13H,11-12H2,1-3H3,(H,27,30)
InChIKeyWXRUSNFYCATFJT-UHFFFAOYSA-N
XLogP4.36
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.35
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-((3-bromo-4-(2,4-difluorobenzyloxy)-6-methyl-2-oxopyridin-1(2H)-yl)methyl)benzamide
CID 11431185
3-((3-bromo-4-(2,4-difluorobenzyloxy)-6-methyl-2-oxopyridin-1(2H)-yl)methyl)-N,N-dimethylbenzamide
CID 22050440
3-[5-Bromo-4-[(2,4-difluorobenzyl)oxy]-2-methyl-6-oxopyrimidin-1(6H)-yl]-N,4-dimethylbenzamide
CID 9826343
5-Bromo-6-[(2,4-difluorophenyl)methoxy]-2-[(4-fluorophenyl)methylamino]-3-propan-2-ylpyrimidin-4-one
CID 11496706
4-[5-Bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]benzamide
CID 11605367
4-{[5-bromo-4-[(2,4-difluorobenzyl)oxy]-2-methyl-6-oxopyrimidin-1(6H)-yl]methyl}-N-methylbenzamide
CID 21089016
2-[2-[[5-Bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]methyl]phenyl]acetamide
CID 21089063
2-[3-[[5-Bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]methyl]phenyl]acetamide
CID 21089065
2-[[5-Bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]methyl]benzamide
CID 21089086
3-[[2-(Aminomethyl)phenyl]methyl]-5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one
CID 21089151
3-[[3-(2-Aminoethyl)phenyl]methyl]-5-bromo-6-[(2,4-difluorophenyl)methoxy]pyrimidin-4-one
CID 21089157
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 3-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]methyl]-N-propan-2-ylbenzamide?
The IUPAC name of 3-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]methyl]-N-propan-2-ylbenzamide (CID 21089259) is 3-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]methyl]-N-propan-2-ylbenzamide.
What is the SMILES notation for 3-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]methyl]-N-propan-2-ylbenzamide?
The canonical SMILES for 3-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]methyl]-N-propan-2-ylbenzamide is Cc1nc(OCc2ccc(F)cc2F)c(Br)c(=O)n1Cc1cccc(C(=O)NC(C)C)c1.
What is the InChIKey of 3-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]methyl]-N-propan-2-ylbenzamide?
The InChIKey is WXRUSNFYCATFJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22BrF2N3O3/c1-13(2)27-21(30)16-6-4-5-15(9-16)11-29-14(3)28-22(20(24)23(29)31)32-12-17-7-8-18(25)10-19(17)26/h4-10,13H,11-12H2,1-3H3,(H,27,30).
What are the key properties of 3-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]methyl]-N-propan-2-ylbenzamide?
3-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]methyl]-N-propan-2-ylbenzamide has a molecular weight of 506.35 g/mol, XLogP of 4.36, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]methyl]-N-propan-2-ylbenzamide is sourced from PubChem (CID 21089259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).