3-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1H-pyrimidin-2-yl]-N-[(2S)-1-hydroxypropan-2-yl]-4-methylbenzamide

C22H20BrF2N3O4 — CID 90706726

IUPAC3-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1H-pyrimidin-2-yl]-N-[(2S)-1-hydroxypropan-2-yl]-4-methylbenzamide
SMILESCc1ccc(C(=O)N[C@@H](C)CO)cc1-c1nc(OCc2ccc(F)cc2F)c(Br)c(=O)[nH]1
InChIInChI=1S/C22H20BrF2N3O4/c1-11-3-4-13(20(30)26-12(2)9-29)7-16(11)19-27-21(31)18(23)22(28-19)32-10-14-5-6-15(24)8-17(14)25/h3-8,12,29H,9-10H2,1-2H3,(H,26,30)(H,27,28,31)/t12-/m0/s1
InChIKeyAHGIZNXUYZJPAU-LBPRGKRZSA-N
MW508.32 g/mol
LogP3.48
Rot. Bonds7

About 3-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1H-pyrimidin-2-yl]-N-[(2S)-1-hydroxypropan-2-yl]-4-methylbenzamide

3-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1H-pyrimidin-2-yl]-N-[(2S)-1-hydroxypropan-2-yl]-4-methylbenzamide (PubChem CID 90706726) 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-oxo-1H-pyrimidin-2-yl]-N-[(2S)-1-hydroxypropan-2-yl]-4-methylbenzamide.

Molecular Properties

Compound Name3-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1H-pyrimidin-2-yl]-N-[(2S)-1-hydroxypropan-2-yl]-4-methylbenzamide
PubChem CID90706726
Molecular FormulaC22H20BrF2N3O4
Molecular Weight508.32 g/mol
Exact Mass507.06
IUPAC Name3-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1H-pyrimidin-2-yl]-N-[(2S)-1-hydroxypropan-2-yl]-4-methylbenzamide
SMILESCc1ccc(C(=O)N[C@@H](C)CO)cc1-c1nc(OCc2ccc(F)cc2F)c(Br)c(=O)[nH]1
InChIInChI=1S/C22H20BrF2N3O4/c1-11-3-4-13(20(30)26-12(2)9-29)7-16(11)19-27-21(31)18(23)22(28-19)32-10-14-5-6-15(24)8-17(14)25/h3-8,12,29H,9-10H2,1-2H3,(H,26,30)(H,27,28,31)/t12-/m0/s1
InChIKeyAHGIZNXUYZJPAU-LBPRGKRZSA-N
XLogP3.48
TPSA104.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.32
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

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]-2-methyl-6-oxo-1H-pyridin-3-yl]-N-hydroxy-N,4-dimethylbenzamide
CID 87997656
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]-6-oxopyrimidin-1-yl]-N-[(2S)-2-hydroxypropyl]-4-methylbenzamide
CID 58806154
3-fluoro-N-[(2R)-1-hydroxypropan-2-yl]-4-methylbenzamide
CID 79031074
3-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-(hydroxymethyl)-6-oxopyrimidin-1-yl]-4-methylbenzamide
CID 21089229
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-methyl-6-oxopyrimidin-1-yl]-N-[(E)-2-hydroxyprop-1-enyl]-4-methylbenzamide
CID 142947559
4-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxo-1H-pyridin-3-yl]-N-methyl-3-(trifluoromethyl)benzamide
CID 87998048
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

Frequently Asked Questions

What is the IUPAC name of 3-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1H-pyrimidin-2-yl]-N-[(2S)-1-hydroxypropan-2-yl]-4-methylbenzamide?
The IUPAC name of 3-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1H-pyrimidin-2-yl]-N-[(2S)-1-hydroxypropan-2-yl]-4-methylbenzamide (CID 90706726) is 3-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1H-pyrimidin-2-yl]-N-[(2S)-1-hydroxypropan-2-yl]-4-methylbenzamide.
What is the SMILES notation for 3-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1H-pyrimidin-2-yl]-N-[(2S)-1-hydroxypropan-2-yl]-4-methylbenzamide?
The canonical SMILES for 3-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1H-pyrimidin-2-yl]-N-[(2S)-1-hydroxypropan-2-yl]-4-methylbenzamide is Cc1ccc(C(=O)N[C@@H](C)CO)cc1-c1nc(OCc2ccc(F)cc2F)c(Br)c(=O)[nH]1.
What is the InChIKey of 3-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1H-pyrimidin-2-yl]-N-[(2S)-1-hydroxypropan-2-yl]-4-methylbenzamide?
The InChIKey is AHGIZNXUYZJPAU-LBPRGKRZSA-N. The full InChI is InChI=1S/C22H20BrF2N3O4/c1-11-3-4-13(20(30)26-12(2)9-29)7-16(11)19-27-21(31)18(23)22(28-19)32-10-14-5-6-15(24)8-17(14)25/h3-8,12,29H,9-10H2,1-2H3,(H,26,30)(H,27,28,31)/t12-/m0/s1.
What are the key properties of 3-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1H-pyrimidin-2-yl]-N-[(2S)-1-hydroxypropan-2-yl]-4-methylbenzamide?
3-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1H-pyrimidin-2-yl]-N-[(2S)-1-hydroxypropan-2-yl]-4-methylbenzamide has a molecular weight of 508.32 g/mol, XLogP of 3.48, 7 rotatable bonds, 3 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]-6-oxo-1H-pyrimidin-2-yl]-N-[(2S)-1-hydroxypropan-2-yl]-4-methylbenzamide is sourced from PubChem (CID 90706726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).