5-[(E)-1-fluorobut-1-en-3-ynyl]-4-methylpyrimidine

C9H7FN2 — CID 122522362

IUPAC5-[(E)-1-fluorobut-1-en-3-ynyl]-4-methylpyrimidine
SMILESC#C/C=C(/F)c1cncnc1C
InChIInChI=1S/C9H7FN2/c1-3-4-9(10)8-5-11-6-12-7(8)2/h1,4-6H,2H3/b9-4+
InChIKeyVSMZOWASFAJARA-RUDMXATFSA-N
MW162.17 g/mol
LogP1.73
Rot. Bonds1

About 5-[(E)-1-fluorobut-1-en-3-ynyl]-4-methylpyrimidine

5-[(E)-1-fluorobut-1-en-3-ynyl]-4-methylpyrimidine (PubChem CID 122522362) has the molecular formula C9H7FN2 and a molecular weight of 162.17 g/mol. Its IUPAC name is 5-[(E)-1-fluorobut-1-en-3-ynyl]-4-methylpyrimidine.

Molecular Properties

Compound Name5-[(E)-1-fluorobut-1-en-3-ynyl]-4-methylpyrimidine
PubChem CID122522362
Molecular FormulaC9H7FN2
Molecular Weight162.17 g/mol
Exact Mass162.06
IUPAC Name5-[(E)-1-fluorobut-1-en-3-ynyl]-4-methylpyrimidine
SMILESC#C/C=C(/F)c1cncnc1C
InChIInChI=1S/C9H7FN2/c1-3-4-9(10)8-5-11-6-12-7(8)2/h1,4-6H,2H3/b9-4+
InChIKeyVSMZOWASFAJARA-RUDMXATFSA-N
XLogP1.73
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.17
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 5-[(E)-1-fluorobut-1-en-3-ynyl]-4-methylpyrimidine?
The IUPAC name of 5-[(E)-1-fluorobut-1-en-3-ynyl]-4-methylpyrimidine (CID 122522362) is 5-[(E)-1-fluorobut-1-en-3-ynyl]-4-methylpyrimidine.
What is the SMILES notation for 5-[(E)-1-fluorobut-1-en-3-ynyl]-4-methylpyrimidine?
The canonical SMILES for 5-[(E)-1-fluorobut-1-en-3-ynyl]-4-methylpyrimidine is C#C/C=C(/F)c1cncnc1C.
What is the InChIKey of 5-[(E)-1-fluorobut-1-en-3-ynyl]-4-methylpyrimidine?
The InChIKey is VSMZOWASFAJARA-RUDMXATFSA-N. The full InChI is InChI=1S/C9H7FN2/c1-3-4-9(10)8-5-11-6-12-7(8)2/h1,4-6H,2H3/b9-4+.
What are the key properties of 5-[(E)-1-fluorobut-1-en-3-ynyl]-4-methylpyrimidine?
5-[(E)-1-fluorobut-1-en-3-ynyl]-4-methylpyrimidine has a molecular weight of 162.17 g/mol, XLogP of 1.73, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-1-fluorobut-1-en-3-ynyl]-4-methylpyrimidine is sourced from PubChem (CID 122522362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).