5-but-1-ynylpyrimidin-4-amine

C8H9N3 — CID 164867669

IUPAC5-but-1-ynylpyrimidin-4-amine
SMILESCCC#Cc1cncnc1N
InChIInChI=1S/C8H9N3/c1-2-3-4-7-5-10-6-11-8(7)9/h5-6H,2H2,1H3,(H2,9,10,11)
InChIKeyJYBNOTBAZWTKMH-UHFFFAOYSA-N
MW147.18 g/mol
LogP0.82
Rot. Bonds

About 5-but-1-ynylpyrimidin-4-amine

5-but-1-ynylpyrimidin-4-amine (PubChem CID 164867669) has the molecular formula C8H9N3 and a molecular weight of 147.18 g/mol. Its IUPAC name is 5-but-1-ynylpyrimidin-4-amine.

Molecular Properties

Compound Name5-but-1-ynylpyrimidin-4-amine
PubChem CID164867669
Molecular FormulaC8H9N3
Molecular Weight147.18 g/mol
Exact Mass147.08
IUPAC Name5-but-1-ynylpyrimidin-4-amine
SMILESCCC#Cc1cncnc1N
InChIInChI=1S/C8H9N3/c1-2-3-4-7-5-10-6-11-8(7)9/h5-6H,2H2,1H3,(H2,9,10,11)
InChIKeyJYBNOTBAZWTKMH-UHFFFAOYSA-N
XLogP0.82
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.18
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 5-but-1-ynylpyrimidin-4-amine?
The IUPAC name of 5-but-1-ynylpyrimidin-4-amine (CID 164867669) is 5-but-1-ynylpyrimidin-4-amine.
What is the SMILES notation for 5-but-1-ynylpyrimidin-4-amine?
The canonical SMILES for 5-but-1-ynylpyrimidin-4-amine is CCC#Cc1cncnc1N.
What is the InChIKey of 5-but-1-ynylpyrimidin-4-amine?
The InChIKey is JYBNOTBAZWTKMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N3/c1-2-3-4-7-5-10-6-11-8(7)9/h5-6H,2H2,1H3,(H2,9,10,11).
What are the key properties of 5-but-1-ynylpyrimidin-4-amine?
5-but-1-ynylpyrimidin-4-amine has a molecular weight of 147.18 g/mol, XLogP of 0.82, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-but-1-ynylpyrimidin-4-amine is sourced from PubChem (CID 164867669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).