5-bromo-N-but-3-enyl-6-chloropyrimidin-4-amine

C8H9BrClN3 — CID 106196157

IUPAC5-bromo-N-but-3-enyl-6-chloropyrimidin-4-amine
SMILESC=CCCNc1ncnc(Cl)c1Br
InChIInChI=1S/C8H9BrClN3/c1-2-3-4-11-8-6(9)7(10)12-5-13-8/h2,5H,1,3-4H2,(H,11,12,13)
InChIKeyYFILLPLXSGEYLG-UHFFFAOYSA-N
MW262.54 g/mol
LogP2.88
Rot. Bonds4

About 5-bromo-N-but-3-enyl-6-chloropyrimidin-4-amine

5-bromo-N-but-3-enyl-6-chloropyrimidin-4-amine (PubChem CID 106196157) has the molecular formula C8H9BrClN3 and a molecular weight of 262.54 g/mol. Its IUPAC name is 5-bromo-N-but-3-enyl-6-chloropyrimidin-4-amine.

Molecular Properties

Compound Name5-bromo-N-but-3-enyl-6-chloropyrimidin-4-amine
PubChem CID106196157
Molecular FormulaC8H9BrClN3
Molecular Weight262.54 g/mol
Exact Mass260.97
IUPAC Name5-bromo-N-but-3-enyl-6-chloropyrimidin-4-amine
SMILESC=CCCNc1ncnc(Cl)c1Br
InChIInChI=1S/C8H9BrClN3/c1-2-3-4-11-8-6(9)7(10)12-5-13-8/h2,5H,1,3-4H2,(H,11,12,13)
InChIKeyYFILLPLXSGEYLG-UHFFFAOYSA-N
XLogP2.88
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.54
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-but-3-enyl-6-chloropyrimidin-4-amine?
The IUPAC name of 5-bromo-N-but-3-enyl-6-chloropyrimidin-4-amine (CID 106196157) is 5-bromo-N-but-3-enyl-6-chloropyrimidin-4-amine.
What is the SMILES notation for 5-bromo-N-but-3-enyl-6-chloropyrimidin-4-amine?
The canonical SMILES for 5-bromo-N-but-3-enyl-6-chloropyrimidin-4-amine is C=CCCNc1ncnc(Cl)c1Br.
What is the InChIKey of 5-bromo-N-but-3-enyl-6-chloropyrimidin-4-amine?
The InChIKey is YFILLPLXSGEYLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrClN3/c1-2-3-4-11-8-6(9)7(10)12-5-13-8/h2,5H,1,3-4H2,(H,11,12,13).
What are the key properties of 5-bromo-N-but-3-enyl-6-chloropyrimidin-4-amine?
5-bromo-N-but-3-enyl-6-chloropyrimidin-4-amine has a molecular weight of 262.54 g/mol, XLogP of 2.88, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-but-3-enyl-6-chloropyrimidin-4-amine is sourced from PubChem (CID 106196157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).