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

C20H16BrF2N3O3 — CID 21089002

IUPAC3-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]-N,4-dimethylbenzamide
SMILESCNC(=O)c1ccc(C)c(-n2cnc(OCc3ccc(F)cc3F)c(Br)c2=O)c1
InChIInChI=1S/C20H16BrF2N3O3/c1-11-3-4-12(18(27)24-2)7-16(11)26-10-25-19(17(21)20(26)28)29-9-13-5-6-14(22)8-15(13)23/h3-8,10H,9H2,1-2H3,(H,24,27)
InChIKeyBFRWGWSYBZFAFJ-UHFFFAOYSA-N
MW464.27 g/mol
LogP3.52
Rot. Bonds5

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

3-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]-N,4-dimethylbenzamide (PubChem CID 21089002) has the molecular formula C20H16BrF2N3O3 and a molecular weight of 464.27 g/mol. Its IUPAC name is 3-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]-N,4-dimethylbenzamide.

Molecular Properties

Compound Name3-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]-N,4-dimethylbenzamide
PubChem CID21089002
Molecular FormulaC20H16BrF2N3O3
Molecular Weight464.27 g/mol
Exact Mass463.03
IUPAC Name3-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]-N,4-dimethylbenzamide
SMILESCNC(=O)c1ccc(C)c(-n2cnc(OCc3ccc(F)cc3F)c(Br)c2=O)c1
InChIInChI=1S/C20H16BrF2N3O3/c1-11-3-4-12(18(27)24-2)7-16(11)26-10-25-19(17(21)20(26)28)29-9-13-5-6-14(22)8-15(13)23/h3-8,10H,9H2,1-2H3,(H,24,27)
InChIKeyBFRWGWSYBZFAFJ-UHFFFAOYSA-N
XLogP3.52
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.27
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]-N,4-dimethylbenzamide?
The IUPAC name of 3-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]-N,4-dimethylbenzamide (CID 21089002) is 3-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]-N,4-dimethylbenzamide.
What is the SMILES notation for 3-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]-N,4-dimethylbenzamide?
The canonical SMILES for 3-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]-N,4-dimethylbenzamide is CNC(=O)c1ccc(C)c(-n2cnc(OCc3ccc(F)cc3F)c(Br)c2=O)c1.
What is the InChIKey of 3-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]-N,4-dimethylbenzamide?
The InChIKey is BFRWGWSYBZFAFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrF2N3O3/c1-11-3-4-12(18(27)24-2)7-16(11)26-10-25-19(17(21)20(26)28)29-9-13-5-6-14(22)8-15(13)23/h3-8,10H,9H2,1-2H3,(H,24,27).
What are the key properties of 3-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]-N,4-dimethylbenzamide?
3-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]-N,4-dimethylbenzamide has a molecular weight of 464.27 g/mol, XLogP of 3.52, 5 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]-6-oxopyrimidin-1-yl]-N,4-dimethylbenzamide is sourced from PubChem (CID 21089002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).