2-bromo-N-[(4,6-dimethoxypyrimidin-5-yl)methyl]-6-fluoroaniline

C13H13BrFN3O2 — CID 107597882

IUPAC2-bromo-N-[(4,6-dimethoxypyrimidin-5-yl)methyl]-6-fluoroaniline
SMILESCOc1ncnc(OC)c1CNc1c(F)cccc1Br
InChIInChI=1S/C13H13BrFN3O2/c1-19-12-8(13(20-2)18-7-17-12)6-16-11-9(14)4-3-5-10(11)15/h3-5,7,16H,6H2,1-2H3
InChIKeyXJFMZOZSAPYOQJ-UHFFFAOYSA-N
MW342.17 g/mol
LogP3.01
Rot. Bonds5

About 2-bromo-N-[(4,6-dimethoxypyrimidin-5-yl)methyl]-6-fluoroaniline

2-bromo-N-[(4,6-dimethoxypyrimidin-5-yl)methyl]-6-fluoroaniline (PubChem CID 107597882) has the molecular formula C13H13BrFN3O2 and a molecular weight of 342.17 g/mol. Its IUPAC name is 2-bromo-N-[(4,6-dimethoxypyrimidin-5-yl)methyl]-6-fluoroaniline.

Molecular Properties

Compound Name2-bromo-N-[(4,6-dimethoxypyrimidin-5-yl)methyl]-6-fluoroaniline
PubChem CID107597882
Molecular FormulaC13H13BrFN3O2
Molecular Weight342.17 g/mol
Exact Mass341.02
IUPAC Name2-bromo-N-[(4,6-dimethoxypyrimidin-5-yl)methyl]-6-fluoroaniline
SMILESCOc1ncnc(OC)c1CNc1c(F)cccc1Br
InChIInChI=1S/C13H13BrFN3O2/c1-19-12-8(13(20-2)18-7-17-12)6-16-11-9(14)4-3-5-10(11)15/h3-5,7,16H,6H2,1-2H3
InChIKeyXJFMZOZSAPYOQJ-UHFFFAOYSA-N
XLogP3.01
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.17
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-bromo-N-[(2,6-dichlorophenyl)methyl]-6-fluoroaniline
CID 107598297
2-bromo-N-[(3-bromo-4-methoxyphenyl)methyl]-6-fluoroaniline
CID 107598423
N-[(4,6-dimethoxypyrimidin-5-yl)methyl]-3,4,5-trifluoroaniline
CID 62809831
N-[(4,6-dimethoxypyrimidin-5-yl)methyl]-2-(2-fluorophenyl)ethanamine
CID 43552162
N-[(4,6-dimethoxypyrimidin-5-yl)methyl]-3-fluoro-4-methylaniline
CID 43552216
2-bromo-6-fluoro-N-[(2-methoxy-5-methylphenyl)methyl]aniline
CID 107597883
N-[(4,6-dimethoxypyrimidin-5-yl)methyl]-2,3-dimethylaniline
CID 43552231
2-bromo-N-[(2-ethoxyphenyl)methyl]-6-fluoroaniline
CID 107598496
2-bromo-N-[(2,3-difluorophenyl)methyl]-6-fluoroaniline
CID 107598130
2-bromo-6-fluoro-N-(2-methoxypropyl)aniline
CID 107599525
2-bromo-6-fluoro-N-[(1-propan-2-ylpyrazol-3-yl)methyl]aniline
CID 103741861
4-bromo-N-[(4,6-dimethoxypyrimidin-5-yl)methyl]-3,5-dimethylaniline
CID 107571772

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(4,6-dimethoxypyrimidin-5-yl)methyl]-6-fluoroaniline?
The IUPAC name of 2-bromo-N-[(4,6-dimethoxypyrimidin-5-yl)methyl]-6-fluoroaniline (CID 107597882) is 2-bromo-N-[(4,6-dimethoxypyrimidin-5-yl)methyl]-6-fluoroaniline.
What is the SMILES notation for 2-bromo-N-[(4,6-dimethoxypyrimidin-5-yl)methyl]-6-fluoroaniline?
The canonical SMILES for 2-bromo-N-[(4,6-dimethoxypyrimidin-5-yl)methyl]-6-fluoroaniline is COc1ncnc(OC)c1CNc1c(F)cccc1Br.
What is the InChIKey of 2-bromo-N-[(4,6-dimethoxypyrimidin-5-yl)methyl]-6-fluoroaniline?
The InChIKey is XJFMZOZSAPYOQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrFN3O2/c1-19-12-8(13(20-2)18-7-17-12)6-16-11-9(14)4-3-5-10(11)15/h3-5,7,16H,6H2,1-2H3.
What are the key properties of 2-bromo-N-[(4,6-dimethoxypyrimidin-5-yl)methyl]-6-fluoroaniline?
2-bromo-N-[(4,6-dimethoxypyrimidin-5-yl)methyl]-6-fluoroaniline has a molecular weight of 342.17 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[(4,6-dimethoxypyrimidin-5-yl)methyl]-6-fluoroaniline is sourced from PubChem (CID 107597882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).