4-but-2-ynoxy-5-fluoro-6-propan-2-ylpyrimidine

C11H12FN2O+ — CID 90716026

IUPAC4-but-2-ynoxy-5-fluoro-6-propan-2-ylpyrimidine
SMILESCC#CCOc1ncnc([C+](C)C)c1F
InChIInChI=1S/C11H12FN2O/c1-4-5-6-15-11-9(12)10(8(2)3)13-7-14-11/h7H,6H2,1-3H3/q+1
InChIKeyYRXIJAMYZJCMSI-UHFFFAOYSA-N
MW207.23 g/mol
LogP1.98
Rot. Bonds3

About 4-but-2-ynoxy-5-fluoro-6-propan-2-ylpyrimidine

4-but-2-ynoxy-5-fluoro-6-propan-2-ylpyrimidine (PubChem CID 90716026) has the molecular formula C11H12FN2O+ and a molecular weight of 207.23 g/mol. Its IUPAC name is 4-but-2-ynoxy-5-fluoro-6-propan-2-ylpyrimidine.

Molecular Properties

Compound Name4-but-2-ynoxy-5-fluoro-6-propan-2-ylpyrimidine
PubChem CID90716026
Molecular FormulaC11H12FN2O+
Molecular Weight207.23 g/mol
Exact Mass207.09
IUPAC Name4-but-2-ynoxy-5-fluoro-6-propan-2-ylpyrimidine
SMILESCC#CCOc1ncnc([C+](C)C)c1F
InChIInChI=1S/C11H12FN2O/c1-4-5-6-15-11-9(12)10(8(2)3)13-7-14-11/h7H,6H2,1-3H3/q+1
InChIKeyYRXIJAMYZJCMSI-UHFFFAOYSA-N
XLogP1.98
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.23
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'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-propan-2-ylpyrimidine?
The IUPAC name of 4-but-2-ynoxy-5-fluoro-6-propan-2-ylpyrimidine (CID 90716026) is 4-but-2-ynoxy-5-fluoro-6-propan-2-ylpyrimidine.
What is the SMILES notation for 4-but-2-ynoxy-5-fluoro-6-propan-2-ylpyrimidine?
The canonical SMILES for 4-but-2-ynoxy-5-fluoro-6-propan-2-ylpyrimidine is CC#CCOc1ncnc([C+](C)C)c1F.
What is the InChIKey of 4-but-2-ynoxy-5-fluoro-6-propan-2-ylpyrimidine?
The InChIKey is YRXIJAMYZJCMSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FN2O/c1-4-5-6-15-11-9(12)10(8(2)3)13-7-14-11/h7H,6H2,1-3H3/q+1.
What are the key properties of 4-but-2-ynoxy-5-fluoro-6-propan-2-ylpyrimidine?
4-but-2-ynoxy-5-fluoro-6-propan-2-ylpyrimidine has a molecular weight of 207.23 g/mol, XLogP of 1.98, 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-propan-2-ylpyrimidine is sourced from PubChem (CID 90716026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).