6-bromo-N-[(3-ethylimidazol-4-yl)methyl]-2-methylpyridin-3-amine

C12H15BrN4 — CID 114050656

IUPAC6-bromo-N-[(3-ethylimidazol-4-yl)methyl]-2-methylpyridin-3-amine
SMILESCCn1cncc1CNc1ccc(Br)nc1C
InChIInChI=1S/C12H15BrN4/c1-3-17-8-14-6-10(17)7-15-11-4-5-12(13)16-9(11)2/h4-6,8,15H,3,7H2,1-2H3
InChIKeyGSLDFTRNPKJXBH-UHFFFAOYSA-N
MW295.18 g/mol
LogP2.98
Rot. Bonds4

About 6-bromo-N-[(3-ethylimidazol-4-yl)methyl]-2-methylpyridin-3-amine

6-bromo-N-[(3-ethylimidazol-4-yl)methyl]-2-methylpyridin-3-amine (PubChem CID 114050656) has the molecular formula C12H15BrN4 and a molecular weight of 295.18 g/mol. Its IUPAC name is 6-bromo-N-[(3-ethylimidazol-4-yl)methyl]-2-methylpyridin-3-amine.

Molecular Properties

Compound Name6-bromo-N-[(3-ethylimidazol-4-yl)methyl]-2-methylpyridin-3-amine
PubChem CID114050656
Molecular FormulaC12H15BrN4
Molecular Weight295.18 g/mol
Exact Mass294.05
IUPAC Name6-bromo-N-[(3-ethylimidazol-4-yl)methyl]-2-methylpyridin-3-amine
SMILESCCn1cncc1CNc1ccc(Br)nc1C
InChIInChI=1S/C12H15BrN4/c1-3-17-8-14-6-10(17)7-15-11-4-5-12(13)16-9(11)2/h4-6,8,15H,3,7H2,1-2H3
InChIKeyGSLDFTRNPKJXBH-UHFFFAOYSA-N
XLogP2.98
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.18
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-N-[(3-ethylimidazol-4-yl)methyl]-2-methylpyridin-3-amine?
The IUPAC name of 6-bromo-N-[(3-ethylimidazol-4-yl)methyl]-2-methylpyridin-3-amine (CID 114050656) is 6-bromo-N-[(3-ethylimidazol-4-yl)methyl]-2-methylpyridin-3-amine.
What is the SMILES notation for 6-bromo-N-[(3-ethylimidazol-4-yl)methyl]-2-methylpyridin-3-amine?
The canonical SMILES for 6-bromo-N-[(3-ethylimidazol-4-yl)methyl]-2-methylpyridin-3-amine is CCn1cncc1CNc1ccc(Br)nc1C.
What is the InChIKey of 6-bromo-N-[(3-ethylimidazol-4-yl)methyl]-2-methylpyridin-3-amine?
The InChIKey is GSLDFTRNPKJXBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN4/c1-3-17-8-14-6-10(17)7-15-11-4-5-12(13)16-9(11)2/h4-6,8,15H,3,7H2,1-2H3.
What are the key properties of 6-bromo-N-[(3-ethylimidazol-4-yl)methyl]-2-methylpyridin-3-amine?
6-bromo-N-[(3-ethylimidazol-4-yl)methyl]-2-methylpyridin-3-amine has a molecular weight of 295.18 g/mol, XLogP of 2.98, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N-[(3-ethylimidazol-4-yl)methyl]-2-methylpyridin-3-amine is sourced from PubChem (CID 114050656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).