4-but-2-ynoxy-5-fluoro-6-(3-methylcyclohexyl)pyrimidine

C15H19FN2O — CID 86001386

IUPAC4-but-2-ynoxy-5-fluoro-6-(3-methylcyclohexyl)pyrimidine
SMILESCC#CCOc1ncnc(C2CCCC(C)C2)c1F
InChIInChI=1S/C15H19FN2O/c1-3-4-8-19-15-13(16)14(17-10-18-15)12-7-5-6-11(2)9-12/h10-12H,5-9H2,1-2H3
InChIKeyUSOQTMBIHVKZRV-UHFFFAOYSA-N
MW262.33 g/mol
LogP3.31
Rot. Bonds3

About 4-but-2-ynoxy-5-fluoro-6-(3-methylcyclohexyl)pyrimidine

4-but-2-ynoxy-5-fluoro-6-(3-methylcyclohexyl)pyrimidine (PubChem CID 86001386) has the molecular formula C15H19FN2O and a molecular weight of 262.33 g/mol. Its IUPAC name is 4-but-2-ynoxy-5-fluoro-6-(3-methylcyclohexyl)pyrimidine.

Molecular Properties

Compound Name4-but-2-ynoxy-5-fluoro-6-(3-methylcyclohexyl)pyrimidine
PubChem CID86001386
Molecular FormulaC15H19FN2O
Molecular Weight262.33 g/mol
Exact Mass262.15
IUPAC Name4-but-2-ynoxy-5-fluoro-6-(3-methylcyclohexyl)pyrimidine
SMILESCC#CCOc1ncnc(C2CCCC(C)C2)c1F
InChIInChI=1S/C15H19FN2O/c1-3-4-8-19-15-13(16)14(17-10-18-15)12-7-5-6-11(2)9-12/h10-12H,5-9H2,1-2H3
InChIKeyUSOQTMBIHVKZRV-UHFFFAOYSA-N
XLogP3.31
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.33
LogP ≤ 53.31
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-(3-methylcyclohexyl)pyrimidine?
The IUPAC name of 4-but-2-ynoxy-5-fluoro-6-(3-methylcyclohexyl)pyrimidine (CID 86001386) is 4-but-2-ynoxy-5-fluoro-6-(3-methylcyclohexyl)pyrimidine.
What is the SMILES notation for 4-but-2-ynoxy-5-fluoro-6-(3-methylcyclohexyl)pyrimidine?
The canonical SMILES for 4-but-2-ynoxy-5-fluoro-6-(3-methylcyclohexyl)pyrimidine is CC#CCOc1ncnc(C2CCCC(C)C2)c1F.
What is the InChIKey of 4-but-2-ynoxy-5-fluoro-6-(3-methylcyclohexyl)pyrimidine?
The InChIKey is USOQTMBIHVKZRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19FN2O/c1-3-4-8-19-15-13(16)14(17-10-18-15)12-7-5-6-11(2)9-12/h10-12H,5-9H2,1-2H3.
What are the key properties of 4-but-2-ynoxy-5-fluoro-6-(3-methylcyclohexyl)pyrimidine?
4-but-2-ynoxy-5-fluoro-6-(3-methylcyclohexyl)pyrimidine has a molecular weight of 262.33 g/mol, XLogP of 3.31, 3 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-(3-methylcyclohexyl)pyrimidine is sourced from PubChem (CID 86001386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).