6-bromo-2-N-but-2-ynylpyrimidine-2,4-diamine

C8H9BrN4 — CID 116797359

IUPAC6-bromo-2-N-but-2-ynylpyrimidine-2,4-diamine
SMILESCC#CCNc1nc(N)cc(Br)n1
InChIInChI=1S/C8H9BrN4/c1-2-3-4-11-8-12-6(9)5-7(10)13-8/h5H,4H2,1H3,(H3,10,11,12,13)
InChIKeyGUPQPJAAYKOGQC-UHFFFAOYSA-N
MW241.09 g/mol
LogP1.26
Rot. Bonds2

About 6-bromo-2-N-but-2-ynylpyrimidine-2,4-diamine

6-bromo-2-N-but-2-ynylpyrimidine-2,4-diamine (PubChem CID 116797359) has the molecular formula C8H9BrN4 and a molecular weight of 241.09 g/mol. Its IUPAC name is 6-bromo-2-N-but-2-ynylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name6-bromo-2-N-but-2-ynylpyrimidine-2,4-diamine
PubChem CID116797359
Molecular FormulaC8H9BrN4
Molecular Weight241.09 g/mol
Exact Mass240.00
IUPAC Name6-bromo-2-N-but-2-ynylpyrimidine-2,4-diamine
SMILESCC#CCNc1nc(N)cc(Br)n1
InChIInChI=1S/C8H9BrN4/c1-2-3-4-11-8-12-6(9)5-7(10)13-8/h5H,4H2,1H3,(H3,10,11,12,13)
InChIKeyGUPQPJAAYKOGQC-UHFFFAOYSA-N
XLogP1.26
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.09
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-N-but-2-ynylpyrimidine-2,4-diamine?
The IUPAC name of 6-bromo-2-N-but-2-ynylpyrimidine-2,4-diamine (CID 116797359) is 6-bromo-2-N-but-2-ynylpyrimidine-2,4-diamine.
What is the SMILES notation for 6-bromo-2-N-but-2-ynylpyrimidine-2,4-diamine?
The canonical SMILES for 6-bromo-2-N-but-2-ynylpyrimidine-2,4-diamine is CC#CCNc1nc(N)cc(Br)n1.
What is the InChIKey of 6-bromo-2-N-but-2-ynylpyrimidine-2,4-diamine?
The InChIKey is GUPQPJAAYKOGQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrN4/c1-2-3-4-11-8-12-6(9)5-7(10)13-8/h5H,4H2,1H3,(H3,10,11,12,13).
What are the key properties of 6-bromo-2-N-but-2-ynylpyrimidine-2,4-diamine?
6-bromo-2-N-but-2-ynylpyrimidine-2,4-diamine has a molecular weight of 241.09 g/mol, XLogP of 1.26, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-N-but-2-ynylpyrimidine-2,4-diamine is sourced from PubChem (CID 116797359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).