5-(4-bromobut-1-enyl)-2-chloropyrimidin-4-amine

C8H9BrClN3 — CID 170497235

IUPAC5-(4-bromobut-1-enyl)-2-chloropyrimidin-4-amine
SMILESNc1nc(Cl)ncc1C=CCCBr
InChIInChI=1S/C8H9BrClN3/c9-4-2-1-3-6-5-12-8(10)13-7(6)11/h1,3,5H,2,4H2,(H2,11,12,13)
InChIKeyOSMDVENGOZCJIK-UHFFFAOYSA-N
MW262.54 g/mol
LogP2.51
Rot. Bonds3

About 5-(4-bromobut-1-enyl)-2-chloropyrimidin-4-amine

5-(4-bromobut-1-enyl)-2-chloropyrimidin-4-amine (PubChem CID 170497235) has the molecular formula C8H9BrClN3 and a molecular weight of 262.54 g/mol. Its IUPAC name is 5-(4-bromobut-1-enyl)-2-chloropyrimidin-4-amine.

Molecular Properties

Compound Name5-(4-bromobut-1-enyl)-2-chloropyrimidin-4-amine
PubChem CID170497235
Molecular FormulaC8H9BrClN3
Molecular Weight262.54 g/mol
Exact Mass260.97
IUPAC Name5-(4-bromobut-1-enyl)-2-chloropyrimidin-4-amine
SMILESNc1nc(Cl)ncc1C=CCCBr
InChIInChI=1S/C8H9BrClN3/c9-4-2-1-3-6-5-12-8(10)13-7(6)11/h1,3,5H,2,4H2,(H2,11,12,13)
InChIKeyOSMDVENGOZCJIK-UHFFFAOYSA-N
XLogP2.51
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.54
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 5-(4-bromobut-1-enyl)-2-chloropyrimidin-4-amine 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 5-(4-bromobut-1-enyl)-2-chloropyrimidin-4-amine?
The IUPAC name of 5-(4-bromobut-1-enyl)-2-chloropyrimidin-4-amine (CID 170497235) is 5-(4-bromobut-1-enyl)-2-chloropyrimidin-4-amine.
What is the SMILES notation for 5-(4-bromobut-1-enyl)-2-chloropyrimidin-4-amine?
The canonical SMILES for 5-(4-bromobut-1-enyl)-2-chloropyrimidin-4-amine is Nc1nc(Cl)ncc1C=CCCBr.
What is the InChIKey of 5-(4-bromobut-1-enyl)-2-chloropyrimidin-4-amine?
The InChIKey is OSMDVENGOZCJIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrClN3/c9-4-2-1-3-6-5-12-8(10)13-7(6)11/h1,3,5H,2,4H2,(H2,11,12,13).
What are the key properties of 5-(4-bromobut-1-enyl)-2-chloropyrimidin-4-amine?
5-(4-bromobut-1-enyl)-2-chloropyrimidin-4-amine has a molecular weight of 262.54 g/mol, XLogP of 2.51, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromobut-1-enyl)-2-chloropyrimidin-4-amine is sourced from PubChem (CID 170497235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).