5-bromo-2-chloro-N-propan-2-ylpyridin-3-amine;5-bromo-2-chloropyridin-3-amine

C13H14Br2Cl2N4 — CID 87551023

IUPAC5-bromo-2-chloro-N-propan-2-ylpyridin-3-amine;5-bromo-2-chloropyridin-3-amine
SMILESCC(C)Nc1cc(Br)cnc1Cl.Nc1cc(Br)cnc1Cl
InChIInChI=1S/C8H10BrClN2.C5H4BrClN2/c1-5(2)12-7-3-6(9)4-11-8(7)10;6-3-1-4(8)5(7)9-2-3/h3-5,12H,1-2H3;1-2H,8H2
InChIKeyCPFXUWQWWYPYRX-UHFFFAOYSA-N
MW457.00 g/mol
LogP5.40
Rot. Bonds2

About 5-bromo-2-chloro-N-propan-2-ylpyridin-3-amine;5-bromo-2-chloropyridin-3-amine

5-bromo-2-chloro-N-propan-2-ylpyridin-3-amine;5-bromo-2-chloropyridin-3-amine (PubChem CID 87551023) has the molecular formula C13H14Br2Cl2N4 and a molecular weight of 457.00 g/mol. Its IUPAC name is 5-bromo-2-chloro-N-propan-2-ylpyridin-3-amine;5-bromo-2-chloropyridin-3-amine.

Molecular Properties

Compound Name5-bromo-2-chloro-N-propan-2-ylpyridin-3-amine;5-bromo-2-chloropyridin-3-amine
PubChem CID87551023
Molecular FormulaC13H14Br2Cl2N4
Molecular Weight457.00 g/mol
Exact Mass453.90
IUPAC Name5-bromo-2-chloro-N-propan-2-ylpyridin-3-amine;5-bromo-2-chloropyridin-3-amine
SMILESCC(C)Nc1cc(Br)cnc1Cl.Nc1cc(Br)cnc1Cl
InChIInChI=1S/C8H10BrClN2.C5H4BrClN2/c1-5(2)12-7-3-6(9)4-11-8(7)10;6-3-1-4(8)5(7)9-2-3/h3-5,12H,1-2H3;1-2H,8H2
InChIKeyCPFXUWQWWYPYRX-UHFFFAOYSA-N
XLogP5.40
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.00
LogP ≤ 55.40
H-Bond Donors ≤ 52
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 5-bromo-2-chloro-N-propan-2-ylpyridin-3-amine;5-bromo-2-chloropyridin-3-amine?
The IUPAC name of 5-bromo-2-chloro-N-propan-2-ylpyridin-3-amine;5-bromo-2-chloropyridin-3-amine (CID 87551023) is 5-bromo-2-chloro-N-propan-2-ylpyridin-3-amine;5-bromo-2-chloropyridin-3-amine.
What is the SMILES notation for 5-bromo-2-chloro-N-propan-2-ylpyridin-3-amine;5-bromo-2-chloropyridin-3-amine?
The canonical SMILES for 5-bromo-2-chloro-N-propan-2-ylpyridin-3-amine;5-bromo-2-chloropyridin-3-amine is CC(C)Nc1cc(Br)cnc1Cl.Nc1cc(Br)cnc1Cl.
What is the InChIKey of 5-bromo-2-chloro-N-propan-2-ylpyridin-3-amine;5-bromo-2-chloropyridin-3-amine?
The InChIKey is CPFXUWQWWYPYRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10BrClN2.C5H4BrClN2/c1-5(2)12-7-3-6(9)4-11-8(7)10;6-3-1-4(8)5(7)9-2-3/h3-5,12H,1-2H3;1-2H,8H2.
What are the key properties of 5-bromo-2-chloro-N-propan-2-ylpyridin-3-amine;5-bromo-2-chloropyridin-3-amine?
5-bromo-2-chloro-N-propan-2-ylpyridin-3-amine;5-bromo-2-chloropyridin-3-amine has a molecular weight of 457.00 g/mol, XLogP of 5.40, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-chloro-N-propan-2-ylpyridin-3-amine;5-bromo-2-chloropyridin-3-amine is sourced from PubChem (CID 87551023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).