3-bromo-4-ethoxy-5-methoxy-N-[3-(2-methylpyrimidin-4-yl)phenyl]benzamide

C21H20BrN3O3 — CID 39259896

IUPAC3-bromo-4-ethoxy-5-methoxy-N-[3-(2-methylpyrimidin-4-yl)phenyl]benzamide
SMILESCCOc1c(Br)cc(C(=O)Nc2cccc(-c3ccnc(C)n3)c2)cc1OC
InChIInChI=1S/C21H20BrN3O3/c1-4-28-20-17(22)11-15(12-19(20)27-3)21(26)25-16-7-5-6-14(10-16)18-8-9-23-13(2)24-18/h5-12H,4H2,1-3H3,(H,25,26)
InChIKeyCBVLYEHIQZLNRT-UHFFFAOYSA-N
MW442.31 g/mol
LogP4.87
Rot. Bonds6

About 3-bromo-4-ethoxy-5-methoxy-N-[3-(2-methylpyrimidin-4-yl)phenyl]benzamide

3-bromo-4-ethoxy-5-methoxy-N-[3-(2-methylpyrimidin-4-yl)phenyl]benzamide (PubChem CID 39259896) has the molecular formula C21H20BrN3O3 and a molecular weight of 442.31 g/mol. Its IUPAC name is 3-bromo-4-ethoxy-5-methoxy-N-[3-(2-methylpyrimidin-4-yl)phenyl]benzamide.

Molecular Properties

Compound Name3-bromo-4-ethoxy-5-methoxy-N-[3-(2-methylpyrimidin-4-yl)phenyl]benzamide
PubChem CID39259896
Molecular FormulaC21H20BrN3O3
Molecular Weight442.31 g/mol
Exact Mass441.07
IUPAC Name3-bromo-4-ethoxy-5-methoxy-N-[3-(2-methylpyrimidin-4-yl)phenyl]benzamide
SMILESCCOc1c(Br)cc(C(=O)Nc2cccc(-c3ccnc(C)n3)c2)cc1OC
InChIInChI=1S/C21H20BrN3O3/c1-4-28-20-17(22)11-15(12-19(20)27-3)21(26)25-16-7-5-6-14(10-16)18-8-9-23-13(2)24-18/h5-12H,4H2,1-3H3,(H,25,26)
InChIKeyCBVLYEHIQZLNRT-UHFFFAOYSA-N
XLogP4.87
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.31
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-(2-methylpyrimidin-4-yl)phenyl]-4-propan-2-yloxybenzamide
CID 39259940
3-bromo-4-ethoxy-5-methoxy-N-(4-methyl-2-pyridinyl)benzamide
CID 35027407
4-[(2-methoxyphenyl)-methylsulfamoyl]-N-[3-(2-methylpyrimidin-4-yl)phenyl]benzamide
CID 39260069
3-bromo-4-ethoxy-N-(4-iodophenyl)-5-methoxybenzamide
CID 3348893
3-bromo-4-ethoxy-5-methoxy-N-(4-pyrimidin-2-yloxyphenyl)benzamide
CID 55834113
3-bromo-4-ethoxy-5-methoxy-N-(2-methyl-1,3-benzothiazol-6-yl)benzamide
CID 4800118
3-bromo-4-ethoxy-5-methoxy-N-[2-methyl-5-(phenylcarbamoylamino)phenyl]benzamide
CID 55700666
3-chloro-4-ethoxy-5-methoxy-N-[3-(6-oxo-1H-pyridazin-3-yl)phenyl]benzamide
CID 49034999
3-bromo-5-methoxy-N-phenyl-4-propoxybenzamide
CID 3931758
3-bromo-N-(3-cyanophenyl)-5-methoxy-4-propoxybenzamide
CID 2116480
3-bromo-4-ethoxy-N-(3-methoxyphenyl)-5-phenylmethoxybenzamide
CID 3901187
4-(3,5-dimethylpyrazol-1-yl)-N-[3-(2-methylpyrimidin-4-yl)phenyl]benzamide
CID 39259977

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-ethoxy-5-methoxy-N-[3-(2-methylpyrimidin-4-yl)phenyl]benzamide?
The IUPAC name of 3-bromo-4-ethoxy-5-methoxy-N-[3-(2-methylpyrimidin-4-yl)phenyl]benzamide (CID 39259896) is 3-bromo-4-ethoxy-5-methoxy-N-[3-(2-methylpyrimidin-4-yl)phenyl]benzamide.
What is the SMILES notation for 3-bromo-4-ethoxy-5-methoxy-N-[3-(2-methylpyrimidin-4-yl)phenyl]benzamide?
The canonical SMILES for 3-bromo-4-ethoxy-5-methoxy-N-[3-(2-methylpyrimidin-4-yl)phenyl]benzamide is CCOc1c(Br)cc(C(=O)Nc2cccc(-c3ccnc(C)n3)c2)cc1OC.
What is the InChIKey of 3-bromo-4-ethoxy-5-methoxy-N-[3-(2-methylpyrimidin-4-yl)phenyl]benzamide?
The InChIKey is CBVLYEHIQZLNRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrN3O3/c1-4-28-20-17(22)11-15(12-19(20)27-3)21(26)25-16-7-5-6-14(10-16)18-8-9-23-13(2)24-18/h5-12H,4H2,1-3H3,(H,25,26).
What are the key properties of 3-bromo-4-ethoxy-5-methoxy-N-[3-(2-methylpyrimidin-4-yl)phenyl]benzamide?
3-bromo-4-ethoxy-5-methoxy-N-[3-(2-methylpyrimidin-4-yl)phenyl]benzamide has a molecular weight of 442.31 g/mol, XLogP of 4.87, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-ethoxy-5-methoxy-N-[3-(2-methylpyrimidin-4-yl)phenyl]benzamide is sourced from PubChem (CID 39259896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).