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

C21H18BrF2N3O3 — CID 21089260

IUPAC3-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]methyl]-N-methylbenzamide
SMILESCNC(=O)c1cccc(Cn2c(C)nc(OCc3ccc(F)cc3F)c(Br)c2=O)c1
InChIInChI=1S/C21H18BrF2N3O3/c1-12-26-20(30-11-15-6-7-16(23)9-17(15)24)18(22)21(29)27(12)10-13-4-3-5-14(8-13)19(28)25-2/h3-9H,10-11H2,1-2H3,(H,25,28)
InChIKeyJLPHGHYUWARASU-UHFFFAOYSA-N
MW478.29 g/mol
LogP3.58
Rot. Bonds6

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

3-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]methyl]-N-methylbenzamide (PubChem CID 21089260) has the molecular formula C21H18BrF2N3O3 and a molecular weight of 478.29 g/mol. Its IUPAC name is 3-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]methyl]-N-methylbenzamide.

Molecular Properties

Compound Name3-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]methyl]-N-methylbenzamide
PubChem CID21089260
Molecular FormulaC21H18BrF2N3O3
Molecular Weight478.29 g/mol
Exact Mass477.05
IUPAC Name3-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]methyl]-N-methylbenzamide
SMILESCNC(=O)c1cccc(Cn2c(C)nc(OCc3ccc(F)cc3F)c(Br)c2=O)c1
InChIInChI=1S/C21H18BrF2N3O3/c1-12-26-20(30-11-15-6-7-16(23)9-17(15)24)18(22)21(29)27(12)10-13-4-3-5-14(8-13)19(28)25-2/h3-9H,10-11H2,1-2H3,(H,25,28)
InChIKeyJLPHGHYUWARASU-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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Related Compounds

N-(2-aminoethyl)-3-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]methyl]benzamide
CID 21090237
3-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]-N-methylbenzamide
CID 21089272
5-bromo-3-[[4-(bromomethyl)phenyl]methyl]-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one
CID 21089609
3-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]methyl]benzamide
CID 21089299
(E)-4-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]-N-methylbut-2-enamide
CID 21089101
4-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]methyl]-N,N-bis(2-hydroxyethyl)benzamide
CID 21089422
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
5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methyl-3-[[4-(morpholine-4-carbonyl)phenyl]methyl]pyrimidin-4-one
CID 21089673
4-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]methyl]-N,N-dimethylbenzenesulfonamide
CID 21089424
5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methyl-3-[[4-(piperazin-1-ylmethyl)phenyl]methyl]pyrimidin-4-one
CID 21089678
methyl 4-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]but-2-enoate
CID 90941559
N-[[4-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]methyl]phenyl]methyl]morpholine-4-carboxamide
CID 21090282

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-methylbenzamide?
The IUPAC name of 3-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]methyl]-N-methylbenzamide (CID 21089260) is 3-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]methyl]-N-methylbenzamide.
What is the SMILES notation for 3-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]methyl]-N-methylbenzamide?
The canonical SMILES for 3-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]methyl]-N-methylbenzamide is CNC(=O)c1cccc(Cn2c(C)nc(OCc3ccc(F)cc3F)c(Br)c2=O)c1.
What is the InChIKey of 3-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]methyl]-N-methylbenzamide?
The InChIKey is JLPHGHYUWARASU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrF2N3O3/c1-12-26-20(30-11-15-6-7-16(23)9-17(15)24)18(22)21(29)27(12)10-13-4-3-5-14(8-13)19(28)25-2/h3-9H,10-11H2,1-2H3,(H,25,28).
What are the key properties of 3-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]methyl]-N-methylbenzamide?
3-[[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 3-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]methyl]-N-methylbenzamide is sourced from PubChem (CID 21089260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).