4-ethynylpyrimidine

C6H4N2 — CID 22451318

IUPAC4-ethynylpyrimidine
SMILESC#Cc1ccncn1
InChIInChI=1S/C6H4N2/c1-2-6-3-4-7-5-8-6/h1,3-5H
InChIKeyAKGBOZVXBXBRPK-UHFFFAOYSA-N
MW104.11 g/mol
LogP0.46
Rot. Bonds

About 4-ethynylpyrimidine

4-ethynylpyrimidine (PubChem CID 22451318) has the molecular formula C6H4N2 and a molecular weight of 104.11 g/mol. Its IUPAC name is 4-ethynylpyrimidine.

Molecular Properties

Compound Name4-ethynylpyrimidine
PubChem CID22451318
Molecular FormulaC6H4N2
Molecular Weight104.11 g/mol
Exact Mass104.04
IUPAC Name4-ethynylpyrimidine
SMILESC#Cc1ccncn1
InChIInChI=1S/C6H4N2/c1-2-6-3-4-7-5-8-6/h1,3-5H
InChIKeyAKGBOZVXBXBRPK-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'}

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Frequently Asked Questions

What is the IUPAC name of 4-ethynylpyrimidine?
The IUPAC name of 4-ethynylpyrimidine (CID 22451318) is 4-ethynylpyrimidine.
What is the SMILES notation for 4-ethynylpyrimidine?
The canonical SMILES for 4-ethynylpyrimidine is C#Cc1ccncn1.
What is the InChIKey of 4-ethynylpyrimidine?
The InChIKey is AKGBOZVXBXBRPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4N2/c1-2-6-3-4-7-5-8-6/h1,3-5H.
What are the key properties of 4-ethynylpyrimidine?
4-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 4-ethynylpyrimidine is sourced from PubChem (CID 22451318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).