3-bromo-2-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-methylpyridine-2,5-diamine

C13H10BrF2N3O2 — CID 104506322

IUPAC3-bromo-2-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-methylpyridine-2,5-diamine
SMILESCc1c(N)cnc(Nc2ccc3c(c2)OC(F)(F)O3)c1Br
InChIInChI=1S/C13H10BrF2N3O2/c1-6-8(17)5-18-12(11(6)14)19-7-2-3-9-10(4-7)21-13(15,16)20-9/h2-5H,17H2,1H3,(H,18,19)
InChIKeyYCGXDAYKXXAXPE-UHFFFAOYSA-N
MW358.14 g/mol
LogP3.80
Rot. Bonds2

About 3-bromo-2-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-methylpyridine-2,5-diamine

3-bromo-2-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-methylpyridine-2,5-diamine (PubChem CID 104506322) has the molecular formula C13H10BrF2N3O2 and a molecular weight of 358.14 g/mol. Its IUPAC name is 3-bromo-2-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-methylpyridine-2,5-diamine.

Molecular Properties

Compound Name3-bromo-2-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-methylpyridine-2,5-diamine
PubChem CID104506322
Molecular FormulaC13H10BrF2N3O2
Molecular Weight358.14 g/mol
Exact Mass356.99
IUPAC Name3-bromo-2-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-methylpyridine-2,5-diamine
SMILESCc1c(N)cnc(Nc2ccc3c(c2)OC(F)(F)O3)c1Br
InChIInChI=1S/C13H10BrF2N3O2/c1-6-8(17)5-18-12(11(6)14)19-7-2-3-9-10(4-7)21-13(15,16)20-9/h2-5H,17H2,1H3,(H,18,19)
InChIKeyYCGXDAYKXXAXPE-UHFFFAOYSA-N
XLogP3.80
TPSA69.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.14
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-methylpyridine-2,5-diamine
CID 62477042
4-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methylpyrimidine-2,4-diamine
CID 80768905
3-bromo-2-N-[3-(dimethylamino)-4-methylphenyl]-4-methylpyridine-2,5-diamine
CID 104507078
3-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methylbenzene-1,3-diamine
CID 115980643
3-bromo-2-N-(4-iodophenyl)-4-methylpyridine-2,5-diamine
CID 104506329
5-amino-2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]pyridine-3-carbonitrile
CID 60922507
4-bromo-1-N-(2,2-difluoro-1,3-benzodioxol-5-yl)benzene-1,2-diamine
CID 29067009
3-bromo-2-N-(2-fluoro-5-methylphenyl)-4-methylpyridine-2,5-diamine
CID 104506356
3-N-(2,2-difluoro-1,3-benzodioxol-5-yl)benzene-1,3-diamine
CID 43245747
3-bromo-2-N-(2,5-dibromophenyl)-4-methylpyridine-2,5-diamine
CID 113420421
2-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-6-methoxypyridine-2,5-diamine
CID 43261454
3-bromo-2-N-(2-chlorophenyl)-4-methylpyridine-2,5-diamine
CID 104506339

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-methylpyridine-2,5-diamine?
The IUPAC name of 3-bromo-2-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-methylpyridine-2,5-diamine (CID 104506322) is 3-bromo-2-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-methylpyridine-2,5-diamine.
What is the SMILES notation for 3-bromo-2-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-methylpyridine-2,5-diamine?
The canonical SMILES for 3-bromo-2-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-methylpyridine-2,5-diamine is Cc1c(N)cnc(Nc2ccc3c(c2)OC(F)(F)O3)c1Br.
What is the InChIKey of 3-bromo-2-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-methylpyridine-2,5-diamine?
The InChIKey is YCGXDAYKXXAXPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrF2N3O2/c1-6-8(17)5-18-12(11(6)14)19-7-2-3-9-10(4-7)21-13(15,16)20-9/h2-5H,17H2,1H3,(H,18,19).
What are the key properties of 3-bromo-2-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-methylpyridine-2,5-diamine?
3-bromo-2-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-methylpyridine-2,5-diamine has a molecular weight of 358.14 g/mol, XLogP of 3.80, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-methylpyridine-2,5-diamine is sourced from PubChem (CID 104506322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).