3-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]-N-[(2S)-2-hydroxypropyl]-4-methylbenzamide

C22H20BrF2N3O4 — CID 58806154

IUPAC3-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]-N-[(2S)-2-hydroxypropyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NC[C@H](C)O)cc1-n1cnc(OCc2ccc(F)cc2F)c(Br)c1=O
InChIInChI=1S/C22H20BrF2N3O4/c1-12-3-4-14(20(30)26-9-13(2)29)7-18(12)28-11-27-21(19(23)22(28)31)32-10-15-5-6-16(24)8-17(15)25/h3-8,11,13,29H,9-10H2,1-2H3,(H,26,30)/t13-/m0/s1
InChIKeyHVTODBMLRDFRAJ-ZDUSSCGKSA-N
MW508.32 g/mol
LogP3.27
Rot. Bonds7

About 3-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]-N-[(2S)-2-hydroxypropyl]-4-methylbenzamide

3-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]-N-[(2S)-2-hydroxypropyl]-4-methylbenzamide (PubChem CID 58806154) has the molecular formula C22H20BrF2N3O4 and a molecular weight of 508.32 g/mol. Its IUPAC name is 3-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]-N-[(2S)-2-hydroxypropyl]-4-methylbenzamide.

Molecular Properties

Compound Name3-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]-N-[(2S)-2-hydroxypropyl]-4-methylbenzamide
PubChem CID58806154
Molecular FormulaC22H20BrF2N3O4
Molecular Weight508.32 g/mol
Exact Mass507.06
IUPAC Name3-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]-N-[(2S)-2-hydroxypropyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NC[C@H](C)O)cc1-n1cnc(OCc2ccc(F)cc2F)c(Br)c1=O
InChIInChI=1S/C22H20BrF2N3O4/c1-12-3-4-14(20(30)26-9-13(2)29)7-18(12)28-11-27-21(19(23)22(28)31)32-10-15-5-6-16(24)8-17(15)25/h3-8,11,13,29H,9-10H2,1-2H3,(H,26,30)/t13-/m0/s1
InChIKeyHVTODBMLRDFRAJ-ZDUSSCGKSA-N
XLogP3.27
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.32
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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-[4-(dimethylamino)-2-hydroxy-4-oxobutyl]-4-methylbenzamide
CID 16718137
N-(2-amino-2-oxoethyl)-3-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]-4-methylbenzamide
CID 21088987
3-[2-(acetamidomethyl)-5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]-N,4-dimethylbenzamide
CID 21089149
3-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]-N-[(E)-2-hydroxyprop-1-enyl]-4-methylbenzamide
CID 142947559
3-[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]-4-methyl-N-[(4R)-2-methyl-3-oxo-1,2-oxazolidin-4-yl]benzamide;methane
CID 160979833
3-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-(hydroxymethyl)-6-oxopyrimidin-1-yl]-4-methylbenzamide
CID 21089229
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-(2-aminoethyl)-3-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]methyl]benzamide
CID 21090237
3-[3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]-4-fluoro-N-methylbenzamide
CID 22050313
3-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1H-pyrimidin-2-yl]-4-methyl-N-[2-(methylamino)-2-oxoethyl]benzamide
CID 69377844
3-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1H-pyrimidin-2-yl]-N-[(2S)-1-hydroxypropan-2-yl]-4-methylbenzamide
CID 90706726

Frequently Asked Questions

What is the IUPAC name of 3-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]-N-[(2S)-2-hydroxypropyl]-4-methylbenzamide?
The IUPAC name of 3-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]-N-[(2S)-2-hydroxypropyl]-4-methylbenzamide (CID 58806154) is 3-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]-N-[(2S)-2-hydroxypropyl]-4-methylbenzamide.
What is the SMILES notation for 3-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]-N-[(2S)-2-hydroxypropyl]-4-methylbenzamide?
The canonical SMILES for 3-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]-N-[(2S)-2-hydroxypropyl]-4-methylbenzamide is Cc1ccc(C(=O)NC[C@H](C)O)cc1-n1cnc(OCc2ccc(F)cc2F)c(Br)c1=O.
What is the InChIKey of 3-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]-N-[(2S)-2-hydroxypropyl]-4-methylbenzamide?
The InChIKey is HVTODBMLRDFRAJ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H20BrF2N3O4/c1-12-3-4-14(20(30)26-9-13(2)29)7-18(12)28-11-27-21(19(23)22(28)31)32-10-15-5-6-16(24)8-17(15)25/h3-8,11,13,29H,9-10H2,1-2H3,(H,26,30)/t13-/m0/s1.
What are the key properties of 3-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]-N-[(2S)-2-hydroxypropyl]-4-methylbenzamide?
3-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]-N-[(2S)-2-hydroxypropyl]-4-methylbenzamide has a molecular weight of 508.32 g/mol, XLogP of 3.27, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]-N-[(2S)-2-hydroxypropyl]-4-methylbenzamide is sourced from PubChem (CID 58806154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).