5-ethynylpyrimidine

C6H4N2 — CID 1475194

IUPAC5-ethynylpyrimidine
SMILESC#Cc1cncnc1
InChIInChI=1S/C6H4N2/c1-2-6-3-7-5-8-4-6/h1,3-5H
InChIKeyGFVQKBROKWSUNG-UHFFFAOYSA-N
MW104.11 g/mol
LogP0.46
Rot. Bonds

About 5-ethynylpyrimidine

5-ethynylpyrimidine (PubChem CID 1475194) has the molecular formula C6H4N2 and a molecular weight of 104.11 g/mol. Its IUPAC name is 5-ethynylpyrimidine.

Molecular Properties

Compound Name5-ethynylpyrimidine
PubChem CID1475194
Molecular FormulaC6H4N2
Molecular Weight104.11 g/mol
Exact Mass104.04
IUPAC Name5-ethynylpyrimidine
SMILESC#Cc1cncnc1
InChIInChI=1S/C6H4N2/c1-2-6-3-7-5-8-4-6/h1,3-5H
InChIKeyGFVQKBROKWSUNG-UHFFFAOYSA-N
XLogP0.46
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500104.11
LogP ≤ 50.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5-ethynylpyrimidine 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-ethynylpyrimidine?
The IUPAC name of 5-ethynylpyrimidine (CID 1475194) is 5-ethynylpyrimidine.
What is the SMILES notation for 5-ethynylpyrimidine?
The canonical SMILES for 5-ethynylpyrimidine is C#Cc1cncnc1.
What is the InChIKey of 5-ethynylpyrimidine?
The InChIKey is GFVQKBROKWSUNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4N2/c1-2-6-3-7-5-8-4-6/h1,3-5H.
What are the key properties of 5-ethynylpyrimidine?
5-ethynylpyrimidine has a molecular weight of 104.11 g/mol, XLogP of 0.46, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethynylpyrimidine is sourced from PubChem (CID 1475194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).