4-but-2-ynoxy-6-fluoropyrimidine

C8H7FN2O — CID 59661969

IUPAC4-but-2-ynoxy-6-fluoropyrimidine
SMILESCC#CCOc1cc(F)ncn1
InChIInChI=1S/C8H7FN2O/c1-2-3-4-12-8-5-7(9)10-6-11-8/h5-6H,4H2,1H3
InChIKeyQZPHHTZQVAUDJN-UHFFFAOYSA-N
MW166.15 g/mol
LogP1.02
Rot. Bonds2

About 4-but-2-ynoxy-6-fluoropyrimidine

4-but-2-ynoxy-6-fluoropyrimidine (PubChem CID 59661969) has the molecular formula C8H7FN2O and a molecular weight of 166.15 g/mol. Its IUPAC name is 4-but-2-ynoxy-6-fluoropyrimidine.

Molecular Properties

Compound Name4-but-2-ynoxy-6-fluoropyrimidine
PubChem CID59661969
Molecular FormulaC8H7FN2O
Molecular Weight166.15 g/mol
Exact Mass166.05
IUPAC Name4-but-2-ynoxy-6-fluoropyrimidine
SMILESCC#CCOc1cc(F)ncn1
InChIInChI=1S/C8H7FN2O/c1-2-3-4-12-8-5-7(9)10-6-11-8/h5-6H,4H2,1H3
InChIKeyQZPHHTZQVAUDJN-UHFFFAOYSA-N
XLogP1.02
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.15
LogP ≤ 51.02
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-6-fluoropyrimidine?
The IUPAC name of 4-but-2-ynoxy-6-fluoropyrimidine (CID 59661969) is 4-but-2-ynoxy-6-fluoropyrimidine.
What is the SMILES notation for 4-but-2-ynoxy-6-fluoropyrimidine?
The canonical SMILES for 4-but-2-ynoxy-6-fluoropyrimidine is CC#CCOc1cc(F)ncn1.
What is the InChIKey of 4-but-2-ynoxy-6-fluoropyrimidine?
The InChIKey is QZPHHTZQVAUDJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7FN2O/c1-2-3-4-12-8-5-7(9)10-6-11-8/h5-6H,4H2,1H3.
What are the key properties of 4-but-2-ynoxy-6-fluoropyrimidine?
4-but-2-ynoxy-6-fluoropyrimidine has a molecular weight of 166.15 g/mol, XLogP of 1.02, 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-6-fluoropyrimidine is sourced from PubChem (CID 59661969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).