1-[3-[(5-amino-3-bromo-2-pyridinyl)amino]phenyl]ethanone

C13H12BrN3O — CID 93208856

IUPAC1-[3-[(5-amino-3-bromo-2-pyridinyl)amino]phenyl]ethanone
SMILESCC(=O)c1cccc(Nc2ncc(N)cc2Br)c1
InChIInChI=1S/C13H12BrN3O/c1-8(18)9-3-2-4-11(5-9)17-13-12(14)6-10(15)7-16-13/h2-7H,15H2,1H3,(H,16,17)
InChIKeySIJWMEVXVYEIQM-UHFFFAOYSA-N
MW306.16 g/mol
LogP3.37
Rot. Bonds3

About 1-[3-[(5-amino-3-bromo-2-pyridinyl)amino]phenyl]ethanone

1-[3-[(5-amino-3-bromo-2-pyridinyl)amino]phenyl]ethanone (PubChem CID 93208856) has the molecular formula C13H12BrN3O and a molecular weight of 306.16 g/mol. Its IUPAC name is 1-[3-[(5-amino-3-bromo-2-pyridinyl)amino]phenyl]ethanone.

Molecular Properties

Compound Name1-[3-[(5-amino-3-bromo-2-pyridinyl)amino]phenyl]ethanone
PubChem CID93208856
Molecular FormulaC13H12BrN3O
Molecular Weight306.16 g/mol
Exact Mass305.02
IUPAC Name1-[3-[(5-amino-3-bromo-2-pyridinyl)amino]phenyl]ethanone
SMILESCC(=O)c1cccc(Nc2ncc(N)cc2Br)c1
InChIInChI=1S/C13H12BrN3O/c1-8(18)9-3-2-4-11(5-9)17-13-12(14)6-10(15)7-16-13/h2-7H,15H2,1H3,(H,16,17)
InChIKeySIJWMEVXVYEIQM-UHFFFAOYSA-N
XLogP3.37
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.16
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-[(3-amino-5-chloro-2-pyridinyl)amino]phenyl]ethanone
CID 82059562
4-[(5-amino-3-bromo-2-pyridinyl)amino]benzamide
CID 93208845
N-[3-[(3-bromo-5-methyl-2-pyridinyl)amino]phenyl]acetamide
CID 105367745
1-[3-(4-aminoanilino)phenyl]ethanone
CID 82287829
3-bromo-2-N-(3-ethoxyphenyl)pyridine-2,5-diamine
CID 79532623
1-[3-[(8-bromoquinazolin-4-yl)amino]phenyl]ethanone
CID 110434526
1-[3-[[5-amino-6-(2-phenylhydrazinyl)pyrimidin-4-yl]amino]phenyl]ethanone
CID 22547424
1-[3-(pyrimidin-2-ylamino)phenyl]ethanone
CID 115028227
1-[3-[[5-amino-6-(4-bromo-2-fluoroanilino)pyrimidin-4-yl]amino]phenyl]ethanone
CID 22547511
1-[3-[[5-amino-6-(butan-2-ylamino)pyrimidin-4-yl]amino]phenyl]ethanone
CID 22547542
1-[3-[[3-(aminomethyl)-2-pyridinyl]amino]phenyl]ethanone
CID 82084693
1-[3-[[5-amino-6-(2,4-dimethylanilino)pyrimidin-4-yl]amino]phenyl]ethanone
CID 22547417

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(5-amino-3-bromo-2-pyridinyl)amino]phenyl]ethanone?
The IUPAC name of 1-[3-[(5-amino-3-bromo-2-pyridinyl)amino]phenyl]ethanone (CID 93208856) is 1-[3-[(5-amino-3-bromo-2-pyridinyl)amino]phenyl]ethanone.
What is the SMILES notation for 1-[3-[(5-amino-3-bromo-2-pyridinyl)amino]phenyl]ethanone?
The canonical SMILES for 1-[3-[(5-amino-3-bromo-2-pyridinyl)amino]phenyl]ethanone is CC(=O)c1cccc(Nc2ncc(N)cc2Br)c1.
What is the InChIKey of 1-[3-[(5-amino-3-bromo-2-pyridinyl)amino]phenyl]ethanone?
The InChIKey is SIJWMEVXVYEIQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrN3O/c1-8(18)9-3-2-4-11(5-9)17-13-12(14)6-10(15)7-16-13/h2-7H,15H2,1H3,(H,16,17).
What are the key properties of 1-[3-[(5-amino-3-bromo-2-pyridinyl)amino]phenyl]ethanone?
1-[3-[(5-amino-3-bromo-2-pyridinyl)amino]phenyl]ethanone has a molecular weight of 306.16 g/mol, XLogP of 3.37, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(5-amino-3-bromo-2-pyridinyl)amino]phenyl]ethanone is sourced from PubChem (CID 93208856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).