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

C22H20BrF2N3O3 — CID 21089423

IUPAC4-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]methyl]-N,N-dimethylbenzamide
SMILESCc1nc(OCc2ccc(F)cc2F)c(Br)c(=O)n1Cc1ccc(C(=O)N(C)C)cc1
InChIInChI=1S/C22H20BrF2N3O3/c1-13-26-20(31-12-16-8-9-17(24)10-18(16)25)19(23)22(30)28(13)11-14-4-6-15(7-5-14)21(29)27(2)3/h4-10H,11-12H2,1-3H3
InChIKeyCVIFZEJJSDJTIY-UHFFFAOYSA-N
MW492.32 g/mol
LogP3.92
Rot. Bonds6

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

4-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]methyl]-N,N-dimethylbenzamide (PubChem CID 21089423) has the molecular formula C22H20BrF2N3O3 and a molecular weight of 492.32 g/mol. Its IUPAC name is 4-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]methyl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name4-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]methyl]-N,N-dimethylbenzamide
PubChem CID21089423
Molecular FormulaC22H20BrF2N3O3
Molecular Weight492.32 g/mol
Exact Mass491.07
IUPAC Name4-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]methyl]-N,N-dimethylbenzamide
SMILESCc1nc(OCc2ccc(F)cc2F)c(Br)c(=O)n1Cc1ccc(C(=O)N(C)C)cc1
InChIInChI=1S/C22H20BrF2N3O3/c1-13-26-20(31-12-16-8-9-17(24)10-18(16)25)19(23)22(30)28(13)11-14-4-6-15(7-5-14)21(29)27(2)3/h4-10H,11-12H2,1-3H3
InChIKeyCVIFZEJJSDJTIY-UHFFFAOYSA-N
XLogP3.92
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.32
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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-dimethylbenzamide?
The IUPAC name of 4-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]methyl]-N,N-dimethylbenzamide (CID 21089423) is 4-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]methyl]-N,N-dimethylbenzamide.
What is the SMILES notation for 4-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]methyl]-N,N-dimethylbenzamide?
The canonical SMILES for 4-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]methyl]-N,N-dimethylbenzamide is Cc1nc(OCc2ccc(F)cc2F)c(Br)c(=O)n1Cc1ccc(C(=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-dimethylbenzamide?
The InChIKey is CVIFZEJJSDJTIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BrF2N3O3/c1-13-26-20(31-12-16-8-9-17(24)10-18(16)25)19(23)22(30)28(13)11-14-4-6-15(7-5-14)21(29)27(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-dimethylbenzamide?
4-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]methyl]-N,N-dimethylbenzamide has a molecular weight of 492.32 g/mol, XLogP of 3.92, 6 rotatable bonds, 0 hydrogen bond donors, and 5 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-dimethylbenzamide is sourced from PubChem (CID 21089423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).