3-ethynyl-4H-pyrimidine

C6H6N2 — CID 91057305

IUPAC3-ethynyl-4H-pyrimidine
SMILESC#CN1C=NC=CC1
InChIInChI=1S/C6H6N2/c1-2-8-5-3-4-7-6-8/h1,3-4,6H,5H2
InChIKeyYUJIFTDZZMDAGI-UHFFFAOYSA-N
MW106.13 g/mol
LogP0.43
Rot. Bonds

About 3-ethynyl-4H-pyrimidine

3-ethynyl-4H-pyrimidine (PubChem CID 91057305) has the molecular formula C6H6N2 and a molecular weight of 106.13 g/mol. Its IUPAC name is 3-ethynyl-4H-pyrimidine.

Molecular Properties

Compound Name3-ethynyl-4H-pyrimidine
PubChem CID91057305
Molecular FormulaC6H6N2
Molecular Weight106.13 g/mol
Exact Mass106.05
IUPAC Name3-ethynyl-4H-pyrimidine
SMILESC#CN1C=NC=CC1
InChIInChI=1S/C6H6N2/c1-2-8-5-3-4-7-6-8/h1,3-4,6H,5H2
InChIKeyYUJIFTDZZMDAGI-UHFFFAOYSA-N
XLogP0.43
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500106.13
LogP ≤ 50.43
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 3-ethynyl-4H-pyrimidine?
The IUPAC name of 3-ethynyl-4H-pyrimidine (CID 91057305) is 3-ethynyl-4H-pyrimidine.
What is the SMILES notation for 3-ethynyl-4H-pyrimidine?
The canonical SMILES for 3-ethynyl-4H-pyrimidine is C#CN1C=NC=CC1.
What is the InChIKey of 3-ethynyl-4H-pyrimidine?
The InChIKey is YUJIFTDZZMDAGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N2/c1-2-8-5-3-4-7-6-8/h1,3-4,6H,5H2.
What are the key properties of 3-ethynyl-4H-pyrimidine?
3-ethynyl-4H-pyrimidine has a molecular weight of 106.13 g/mol, XLogP of 0.43, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethynyl-4H-pyrimidine is sourced from PubChem (CID 91057305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).