4-but-2-ynoxy-5-fluoro-6-methylpyrimidine

C9H9FN2O — CID 59141917

IUPAC4-but-2-ynoxy-5-fluoro-6-methylpyrimidine
SMILESCC#CCOc1ncnc(C)c1F
InChIInChI=1S/C9H9FN2O/c1-3-4-5-13-9-8(10)7(2)11-6-12-9/h6H,5H2,1-2H3
InChIKeyVOXCARHIVRFRAK-UHFFFAOYSA-N
MW180.18 g/mol
LogP1.33
Rot. Bonds2

About 4-but-2-ynoxy-5-fluoro-6-methylpyrimidine

4-but-2-ynoxy-5-fluoro-6-methylpyrimidine (PubChem CID 59141917) has the molecular formula C9H9FN2O and a molecular weight of 180.18 g/mol. Its IUPAC name is 4-but-2-ynoxy-5-fluoro-6-methylpyrimidine.

Molecular Properties

Compound Name4-but-2-ynoxy-5-fluoro-6-methylpyrimidine
PubChem CID59141917
Molecular FormulaC9H9FN2O
Molecular Weight180.18 g/mol
Exact Mass180.07
IUPAC Name4-but-2-ynoxy-5-fluoro-6-methylpyrimidine
SMILESCC#CCOc1ncnc(C)c1F
InChIInChI=1S/C9H9FN2O/c1-3-4-5-13-9-8(10)7(2)11-6-12-9/h6H,5H2,1-2H3
InChIKeyVOXCARHIVRFRAK-UHFFFAOYSA-N
XLogP1.33
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.18
LogP ≤ 51.33
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-fluoro-6-methylpyrimidine?
The IUPAC name of 4-but-2-ynoxy-5-fluoro-6-methylpyrimidine (CID 59141917) is 4-but-2-ynoxy-5-fluoro-6-methylpyrimidine.
What is the SMILES notation for 4-but-2-ynoxy-5-fluoro-6-methylpyrimidine?
The canonical SMILES for 4-but-2-ynoxy-5-fluoro-6-methylpyrimidine is CC#CCOc1ncnc(C)c1F.
What is the InChIKey of 4-but-2-ynoxy-5-fluoro-6-methylpyrimidine?
The InChIKey is VOXCARHIVRFRAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9FN2O/c1-3-4-5-13-9-8(10)7(2)11-6-12-9/h6H,5H2,1-2H3.
What are the key properties of 4-but-2-ynoxy-5-fluoro-6-methylpyrimidine?
4-but-2-ynoxy-5-fluoro-6-methylpyrimidine has a molecular weight of 180.18 g/mol, XLogP of 1.33, 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-fluoro-6-methylpyrimidine is sourced from PubChem (CID 59141917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).