4-but-2-ynoxy-6-chloro-5-fluoropyrimidine

C8H6ClFN2O — CID 22599717

IUPAC4-but-2-ynoxy-6-chloro-5-fluoropyrimidine
SMILESCC#CCOc1ncnc(Cl)c1F
InChIInChI=1S/C8H6ClFN2O/c1-2-3-4-13-8-6(10)7(9)11-5-12-8/h5H,4H2,1H3
InChIKeyGMUOVBKNNFPOID-UHFFFAOYSA-N
MW200.60 g/mol
LogP1.67
Rot. Bonds2

About 4-but-2-ynoxy-6-chloro-5-fluoropyrimidine

4-but-2-ynoxy-6-chloro-5-fluoropyrimidine (PubChem CID 22599717) has the molecular formula C8H6ClFN2O and a molecular weight of 200.60 g/mol. Its IUPAC name is 4-but-2-ynoxy-6-chloro-5-fluoropyrimidine.

Molecular Properties

Compound Name4-but-2-ynoxy-6-chloro-5-fluoropyrimidine
PubChem CID22599717
Molecular FormulaC8H6ClFN2O
Molecular Weight200.60 g/mol
Exact Mass200.02
IUPAC Name4-but-2-ynoxy-6-chloro-5-fluoropyrimidine
SMILESCC#CCOc1ncnc(Cl)c1F
InChIInChI=1S/C8H6ClFN2O/c1-2-3-4-13-8-6(10)7(9)11-5-12-8/h5H,4H2,1H3
InChIKeyGMUOVBKNNFPOID-UHFFFAOYSA-N
XLogP1.67
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.60
LogP ≤ 51.67
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-chloro-5-fluoropyrimidine?
The IUPAC name of 4-but-2-ynoxy-6-chloro-5-fluoropyrimidine (CID 22599717) is 4-but-2-ynoxy-6-chloro-5-fluoropyrimidine.
What is the SMILES notation for 4-but-2-ynoxy-6-chloro-5-fluoropyrimidine?
The canonical SMILES for 4-but-2-ynoxy-6-chloro-5-fluoropyrimidine is CC#CCOc1ncnc(Cl)c1F.
What is the InChIKey of 4-but-2-ynoxy-6-chloro-5-fluoropyrimidine?
The InChIKey is GMUOVBKNNFPOID-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClFN2O/c1-2-3-4-13-8-6(10)7(9)11-5-12-8/h5H,4H2,1H3.
What are the key properties of 4-but-2-ynoxy-6-chloro-5-fluoropyrimidine?
4-but-2-ynoxy-6-chloro-5-fluoropyrimidine has a molecular weight of 200.60 g/mol, XLogP of 1.67, 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-chloro-5-fluoropyrimidine is sourced from PubChem (CID 22599717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).