4-but-2-ynoxy-5,6-dichloropyrimidine

C8H6Cl2N2O — CID 22599751

IUPAC4-but-2-ynoxy-5,6-dichloropyrimidine
SMILESCC#CCOc1ncnc(Cl)c1Cl
InChIInChI=1S/C8H6Cl2N2O/c1-2-3-4-13-8-6(9)7(10)11-5-12-8/h5H,4H2,1H3
InChIKeyBRQRPDTXVXDXAZ-UHFFFAOYSA-N
MW217.05 g/mol
LogP2.19
Rot. Bonds2

About 4-but-2-ynoxy-5,6-dichloropyrimidine

4-but-2-ynoxy-5,6-dichloropyrimidine (PubChem CID 22599751) has the molecular formula C8H6Cl2N2O and a molecular weight of 217.05 g/mol. Its IUPAC name is 4-but-2-ynoxy-5,6-dichloropyrimidine.

Molecular Properties

Compound Name4-but-2-ynoxy-5,6-dichloropyrimidine
PubChem CID22599751
Molecular FormulaC8H6Cl2N2O
Molecular Weight217.05 g/mol
Exact Mass215.99
IUPAC Name4-but-2-ynoxy-5,6-dichloropyrimidine
SMILESCC#CCOc1ncnc(Cl)c1Cl
InChIInChI=1S/C8H6Cl2N2O/c1-2-3-4-13-8-6(9)7(10)11-5-12-8/h5H,4H2,1H3
InChIKeyBRQRPDTXVXDXAZ-UHFFFAOYSA-N
XLogP2.19
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.05
LogP ≤ 52.19
H-Bond Donors ≤ 50
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 4-but-2-ynoxy-5,6-dichloropyrimidine?
The IUPAC name of 4-but-2-ynoxy-5,6-dichloropyrimidine (CID 22599751) is 4-but-2-ynoxy-5,6-dichloropyrimidine.
What is the SMILES notation for 4-but-2-ynoxy-5,6-dichloropyrimidine?
The canonical SMILES for 4-but-2-ynoxy-5,6-dichloropyrimidine is CC#CCOc1ncnc(Cl)c1Cl.
What is the InChIKey of 4-but-2-ynoxy-5,6-dichloropyrimidine?
The InChIKey is BRQRPDTXVXDXAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6Cl2N2O/c1-2-3-4-13-8-6(9)7(10)11-5-12-8/h5H,4H2,1H3.
What are the key properties of 4-but-2-ynoxy-5,6-dichloropyrimidine?
4-but-2-ynoxy-5,6-dichloropyrimidine has a molecular weight of 217.05 g/mol, XLogP of 2.19, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-but-2-ynoxy-5,6-dichloropyrimidine is sourced from PubChem (CID 22599751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).