3-bromo-2-N-(4-fluoro-2-methoxyphenyl)-4-methylpyridine-2,5-diamine

C13H13BrFN3O — CID 104506600

IUPAC3-bromo-2-N-(4-fluoro-2-methoxyphenyl)-4-methylpyridine-2,5-diamine
SMILESCOc1cc(F)ccc1Nc1ncc(N)c(C)c1Br
InChIInChI=1S/C13H13BrFN3O/c1-7-9(16)6-17-13(12(7)14)18-10-4-3-8(15)5-11(10)19-2/h3-6H,16H2,1-2H3,(H,17,18)
InChIKeyNDYWGBVBKJUCHQ-UHFFFAOYSA-N
MW326.17 g/mol
LogP3.63
Rot. Bonds3

About 3-bromo-2-N-(4-fluoro-2-methoxyphenyl)-4-methylpyridine-2,5-diamine

3-bromo-2-N-(4-fluoro-2-methoxyphenyl)-4-methylpyridine-2,5-diamine (PubChem CID 104506600) has the molecular formula C13H13BrFN3O and a molecular weight of 326.17 g/mol. Its IUPAC name is 3-bromo-2-N-(4-fluoro-2-methoxyphenyl)-4-methylpyridine-2,5-diamine.

Molecular Properties

Compound Name3-bromo-2-N-(4-fluoro-2-methoxyphenyl)-4-methylpyridine-2,5-diamine
PubChem CID104506600
Molecular FormulaC13H13BrFN3O
Molecular Weight326.17 g/mol
Exact Mass325.02
IUPAC Name3-bromo-2-N-(4-fluoro-2-methoxyphenyl)-4-methylpyridine-2,5-diamine
SMILESCOc1cc(F)ccc1Nc1ncc(N)c(C)c1Br
InChIInChI=1S/C13H13BrFN3O/c1-7-9(16)6-17-13(12(7)14)18-10-4-3-8(15)5-11(10)19-2/h3-6H,16H2,1-2H3,(H,17,18)
InChIKeyNDYWGBVBKJUCHQ-UHFFFAOYSA-N
XLogP3.63
TPSA60.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.17
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-N-(4-fluoro-2-methoxyphenyl)-4-methylpyridine-2,5-diamine?
The IUPAC name of 3-bromo-2-N-(4-fluoro-2-methoxyphenyl)-4-methylpyridine-2,5-diamine (CID 104506600) is 3-bromo-2-N-(4-fluoro-2-methoxyphenyl)-4-methylpyridine-2,5-diamine.
What is the SMILES notation for 3-bromo-2-N-(4-fluoro-2-methoxyphenyl)-4-methylpyridine-2,5-diamine?
The canonical SMILES for 3-bromo-2-N-(4-fluoro-2-methoxyphenyl)-4-methylpyridine-2,5-diamine is COc1cc(F)ccc1Nc1ncc(N)c(C)c1Br.
What is the InChIKey of 3-bromo-2-N-(4-fluoro-2-methoxyphenyl)-4-methylpyridine-2,5-diamine?
The InChIKey is NDYWGBVBKJUCHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrFN3O/c1-7-9(16)6-17-13(12(7)14)18-10-4-3-8(15)5-11(10)19-2/h3-6H,16H2,1-2H3,(H,17,18).
What are the key properties of 3-bromo-2-N-(4-fluoro-2-methoxyphenyl)-4-methylpyridine-2,5-diamine?
3-bromo-2-N-(4-fluoro-2-methoxyphenyl)-4-methylpyridine-2,5-diamine has a molecular weight of 326.17 g/mol, XLogP of 3.63, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-N-(4-fluoro-2-methoxyphenyl)-4-methylpyridine-2,5-diamine is sourced from PubChem (CID 104506600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).