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

C21H20BrF2N3O4S — CID 21089424

IUPAC4-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]methyl]-N,N-dimethylbenzenesulfonamide
SMILESCc1nc(OCc2ccc(F)cc2F)c(Br)c(=O)n1Cc1ccc(S(=O)(=O)N(C)C)cc1
InChIInChI=1S/C21H20BrF2N3O4S/c1-13-25-20(31-12-15-6-7-16(23)10-18(15)24)19(22)21(28)27(13)11-14-4-8-17(9-5-14)32(29,30)26(2)3/h4-10H,11-12H2,1-3H3
InChIKeyJJUNBAIOJUCUME-UHFFFAOYSA-N
MW528.38 g/mol
LogP3.47
Rot. Bonds7

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

4-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]methyl]-N,N-dimethylbenzenesulfonamide (PubChem CID 21089424) has the molecular formula C21H20BrF2N3O4S and a molecular weight of 528.38 g/mol. Its IUPAC name is 4-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]methyl]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name4-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]methyl]-N,N-dimethylbenzenesulfonamide
PubChem CID21089424
Molecular FormulaC21H20BrF2N3O4S
Molecular Weight528.38 g/mol
Exact Mass527.03
IUPAC Name4-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]methyl]-N,N-dimethylbenzenesulfonamide
SMILESCc1nc(OCc2ccc(F)cc2F)c(Br)c(=O)n1Cc1ccc(S(=O)(=O)N(C)C)cc1
InChIInChI=1S/C21H20BrF2N3O4S/c1-13-25-20(31-12-15-6-7-16(23)10-18(15)24)19(22)21(28)27(13)11-14-4-8-17(9-5-14)32(29,30)26(2)3/h4-10H,11-12H2,1-3H3
InChIKeyJJUNBAIOJUCUME-UHFFFAOYSA-N
XLogP3.47
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.38
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-bromo-3-[[4-(bromomethyl)phenyl]methyl]-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one
CID 21089609
4-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]methyl]-N,N-bis(2-hydroxyethyl)benzamide
CID 21089422
5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methyl-3-[[4-(piperazin-1-ylmethyl)phenyl]methyl]pyrimidin-4-one
CID 21089678
5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methyl-3-[[4-(morpholine-4-carbonyl)phenyl]methyl]pyrimidin-4-one
CID 21089673
3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one
CID 21089201
3-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]methyl]-N-methylbenzamide
CID 21089260
N-[[4-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]methyl]phenyl]methyl]morpholine-4-carboxamide
CID 21090282
N-(2-aminoethyl)-3-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]methyl]benzamide
CID 21090237
(E)-4-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]-N-methylbut-2-enamide
CID 21089101
methyl 4-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]but-2-enoate
CID 90941559
N-[[4-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]methyl]phenyl]methyl]-2-hydroxyacetamide
CID 21090291
5-bromo-3-(3,5-dibromo-2,6-difluoro-4-hydroxyphenyl)-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one
CID 21089575

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,N-dimethylbenzenesulfonamide?
The IUPAC name of 4-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]methyl]-N,N-dimethylbenzenesulfonamide (CID 21089424) is 4-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]methyl]-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 4-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]methyl]-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 4-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]methyl]-N,N-dimethylbenzenesulfonamide is Cc1nc(OCc2ccc(F)cc2F)c(Br)c(=O)n1Cc1ccc(S(=O)(=O)N(C)C)cc1.
What is the InChIKey of 4-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]methyl]-N,N-dimethylbenzenesulfonamide?
The InChIKey is JJUNBAIOJUCUME-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrF2N3O4S/c1-13-25-20(31-12-15-6-7-16(23)10-18(15)24)19(22)21(28)27(13)11-14-4-8-17(9-5-14)32(29,30)26(2)3/h4-10H,11-12H2,1-3H3.
What are the key properties of 4-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]methyl]-N,N-dimethylbenzenesulfonamide?
4-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]methyl]-N,N-dimethylbenzenesulfonamide has a molecular weight of 528.38 g/mol, XLogP of 3.47, 7 rotatable bonds, 0 hydrogen bond donors, and 6 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,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 21089424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).