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

C8H6F2N2O — CID 59661966

IUPAC4-but-2-ynoxy-5,6-difluoropyrimidine
SMILESCC#CCOc1ncnc(F)c1F
InChIInChI=1S/C8H6F2N2O/c1-2-3-4-13-8-6(9)7(10)11-5-12-8/h5H,4H2,1H3
InChIKeySDMQUTWAIKMOKU-UHFFFAOYSA-N
MW184.15 g/mol
LogP1.16
Rot. Bonds2

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

4-but-2-ynoxy-5,6-difluoropyrimidine (PubChem CID 59661966) has the molecular formula C8H6F2N2O and a molecular weight of 184.15 g/mol. Its IUPAC name is 4-but-2-ynoxy-5,6-difluoropyrimidine.

Molecular Properties

Compound Name4-but-2-ynoxy-5,6-difluoropyrimidine
PubChem CID59661966
Molecular FormulaC8H6F2N2O
Molecular Weight184.15 g/mol
Exact Mass184.04
IUPAC Name4-but-2-ynoxy-5,6-difluoropyrimidine
SMILESCC#CCOc1ncnc(F)c1F
InChIInChI=1S/C8H6F2N2O/c1-2-3-4-13-8-6(9)7(10)11-5-12-8/h5H,4H2,1H3
InChIKeySDMQUTWAIKMOKU-UHFFFAOYSA-N
XLogP1.16
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.15
LogP ≤ 51.16
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-difluoropyrimidine?
The IUPAC name of 4-but-2-ynoxy-5,6-difluoropyrimidine (CID 59661966) is 4-but-2-ynoxy-5,6-difluoropyrimidine.
What is the SMILES notation for 4-but-2-ynoxy-5,6-difluoropyrimidine?
The canonical SMILES for 4-but-2-ynoxy-5,6-difluoropyrimidine is CC#CCOc1ncnc(F)c1F.
What is the InChIKey of 4-but-2-ynoxy-5,6-difluoropyrimidine?
The InChIKey is SDMQUTWAIKMOKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6F2N2O/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-difluoropyrimidine?
4-but-2-ynoxy-5,6-difluoropyrimidine has a molecular weight of 184.15 g/mol, XLogP of 1.16, 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-difluoropyrimidine is sourced from PubChem (CID 59661966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).