4-(4-bromobut-1-enyl)pyrimidin-2-amine

C8H10BrN3 — CID 170496985

IUPAC4-(4-bromobut-1-enyl)pyrimidin-2-amine
SMILESNc1nccc(C=CCCBr)n1
InChIInChI=1S/C8H10BrN3/c9-5-2-1-3-7-4-6-11-8(10)12-7/h1,3-4,6H,2,5H2,(H2,10,11,12)
InChIKeyKFYWFFZMVMYMJZ-UHFFFAOYSA-N
MW228.09 g/mol
LogP1.86
Rot. Bonds3

About 4-(4-bromobut-1-enyl)pyrimidin-2-amine

4-(4-bromobut-1-enyl)pyrimidin-2-amine (PubChem CID 170496985) has the molecular formula C8H10BrN3 and a molecular weight of 228.09 g/mol. Its IUPAC name is 4-(4-bromobut-1-enyl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-(4-bromobut-1-enyl)pyrimidin-2-amine
PubChem CID170496985
Molecular FormulaC8H10BrN3
Molecular Weight228.09 g/mol
Exact Mass227.01
IUPAC Name4-(4-bromobut-1-enyl)pyrimidin-2-amine
SMILESNc1nccc(C=CCCBr)n1
InChIInChI=1S/C8H10BrN3/c9-5-2-1-3-7-4-6-11-8(10)12-7/h1,3-4,6H,2,5H2,(H2,10,11,12)
InChIKeyKFYWFFZMVMYMJZ-UHFFFAOYSA-N
XLogP1.86
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.09
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-bromobut-1-enyl)pyrimidin-2-amine?
The IUPAC name of 4-(4-bromobut-1-enyl)pyrimidin-2-amine (CID 170496985) is 4-(4-bromobut-1-enyl)pyrimidin-2-amine.
What is the SMILES notation for 4-(4-bromobut-1-enyl)pyrimidin-2-amine?
The canonical SMILES for 4-(4-bromobut-1-enyl)pyrimidin-2-amine is Nc1nccc(C=CCCBr)n1.
What is the InChIKey of 4-(4-bromobut-1-enyl)pyrimidin-2-amine?
The InChIKey is KFYWFFZMVMYMJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10BrN3/c9-5-2-1-3-7-4-6-11-8(10)12-7/h1,3-4,6H,2,5H2,(H2,10,11,12).
What are the key properties of 4-(4-bromobut-1-enyl)pyrimidin-2-amine?
4-(4-bromobut-1-enyl)pyrimidin-2-amine has a molecular weight of 228.09 g/mol, XLogP of 1.86, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromobut-1-enyl)pyrimidin-2-amine is sourced from PubChem (CID 170496985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).