N-[2-bromo-6-(5-fluoro-3-pyridinyl)-4-pyridinyl]-N'-tert-butylethane-1,2-diamine

C16H20BrFN4 — CID 139507785

IUPACN-[2-bromo-6-(5-fluoro-3-pyridinyl)-4-pyridinyl]-N'-tert-butylethane-1,2-diamine
SMILESCC(C)(C)NCCNc1cc(Br)nc(-c2cncc(F)c2)c1
InChIInChI=1S/C16H20BrFN4/c1-16(2,3)21-5-4-20-13-7-14(22-15(17)8-13)11-6-12(18)10-19-9-11/h6-10,21H,4-5H2,1-3H3,(H,20,22)
InChIKeyRVHXZKLBHBPITD-UHFFFAOYSA-N
MW367.27 g/mol
LogP3.85
Rot. Bonds5

About N-[2-bromo-6-(5-fluoro-3-pyridinyl)-4-pyridinyl]-N'-tert-butylethane-1,2-diamine

N-[2-bromo-6-(5-fluoro-3-pyridinyl)-4-pyridinyl]-N'-tert-butylethane-1,2-diamine (PubChem CID 139507785) has the molecular formula C16H20BrFN4 and a molecular weight of 367.27 g/mol. Its IUPAC name is N-[2-bromo-6-(5-fluoro-3-pyridinyl)-4-pyridinyl]-N'-tert-butylethane-1,2-diamine.

Molecular Properties

Compound NameN-[2-bromo-6-(5-fluoro-3-pyridinyl)-4-pyridinyl]-N'-tert-butylethane-1,2-diamine
PubChem CID139507785
Molecular FormulaC16H20BrFN4
Molecular Weight367.27 g/mol
Exact Mass366.09
IUPAC NameN-[2-bromo-6-(5-fluoro-3-pyridinyl)-4-pyridinyl]-N'-tert-butylethane-1,2-diamine
SMILESCC(C)(C)NCCNc1cc(Br)nc(-c2cncc(F)c2)c1
InChIInChI=1S/C16H20BrFN4/c1-16(2,3)21-5-4-20-13-7-14(22-15(17)8-13)11-6-12(18)10-19-9-11/h6-10,21H,4-5H2,1-3H3,(H,20,22)
InChIKeyRVHXZKLBHBPITD-UHFFFAOYSA-N
XLogP3.85
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.27
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[2-bromo-6-(5-fluoro-3-pyridinyl)-4-pyridinyl]-N'-tert-butylethane-1,2-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[2-bromo-6-(5-fluoro-3-pyridinyl)-4-pyridinyl]-N'-tert-butylethane-1,2-diamine?
The IUPAC name of N-[2-bromo-6-(5-fluoro-3-pyridinyl)-4-pyridinyl]-N'-tert-butylethane-1,2-diamine (CID 139507785) is N-[2-bromo-6-(5-fluoro-3-pyridinyl)-4-pyridinyl]-N'-tert-butylethane-1,2-diamine.
What is the SMILES notation for N-[2-bromo-6-(5-fluoro-3-pyridinyl)-4-pyridinyl]-N'-tert-butylethane-1,2-diamine?
The canonical SMILES for N-[2-bromo-6-(5-fluoro-3-pyridinyl)-4-pyridinyl]-N'-tert-butylethane-1,2-diamine is CC(C)(C)NCCNc1cc(Br)nc(-c2cncc(F)c2)c1.
What is the InChIKey of N-[2-bromo-6-(5-fluoro-3-pyridinyl)-4-pyridinyl]-N'-tert-butylethane-1,2-diamine?
The InChIKey is RVHXZKLBHBPITD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrFN4/c1-16(2,3)21-5-4-20-13-7-14(22-15(17)8-13)11-6-12(18)10-19-9-11/h6-10,21H,4-5H2,1-3H3,(H,20,22).
What are the key properties of N-[2-bromo-6-(5-fluoro-3-pyridinyl)-4-pyridinyl]-N'-tert-butylethane-1,2-diamine?
N-[2-bromo-6-(5-fluoro-3-pyridinyl)-4-pyridinyl]-N'-tert-butylethane-1,2-diamine has a molecular weight of 367.27 g/mol, XLogP of 3.85, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-bromo-6-(5-fluoro-3-pyridinyl)-4-pyridinyl]-N'-tert-butylethane-1,2-diamine is sourced from PubChem (CID 139507785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).