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

C9H6ClFN2 — CID 122522260

IUPAC2-chloro-5-[(E)-1-fluorobut-1-en-3-ynyl]-4-methylpyrimidine
SMILESC#C/C=C(/F)c1cnc(Cl)nc1C
InChIInChI=1S/C9H6ClFN2/c1-3-4-8(11)7-5-12-9(10)13-6(7)2/h1,4-5H,2H3/b8-4+
InChIKeyFWNIZWVRDLXMIU-XBXARRHUSA-N
MW196.61 g/mol
LogP2.38
Rot. Bonds1

About 2-chloro-5-[(E)-1-fluorobut-1-en-3-ynyl]-4-methylpyrimidine

2-chloro-5-[(E)-1-fluorobut-1-en-3-ynyl]-4-methylpyrimidine (PubChem CID 122522260) has the molecular formula C9H6ClFN2 and a molecular weight of 196.61 g/mol. Its IUPAC name is 2-chloro-5-[(E)-1-fluorobut-1-en-3-ynyl]-4-methylpyrimidine.

Molecular Properties

Compound Name2-chloro-5-[(E)-1-fluorobut-1-en-3-ynyl]-4-methylpyrimidine
PubChem CID122522260
Molecular FormulaC9H6ClFN2
Molecular Weight196.61 g/mol
Exact Mass196.02
IUPAC Name2-chloro-5-[(E)-1-fluorobut-1-en-3-ynyl]-4-methylpyrimidine
SMILESC#C/C=C(/F)c1cnc(Cl)nc1C
InChIInChI=1S/C9H6ClFN2/c1-3-4-8(11)7-5-12-9(10)13-6(7)2/h1,4-5H,2H3/b8-4+
InChIKeyFWNIZWVRDLXMIU-XBXARRHUSA-N
XLogP2.38
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.61
LogP ≤ 52.38
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 2-chloro-5-[(E)-1-fluorobut-1-en-3-ynyl]-4-methylpyrimidine?
The IUPAC name of 2-chloro-5-[(E)-1-fluorobut-1-en-3-ynyl]-4-methylpyrimidine (CID 122522260) is 2-chloro-5-[(E)-1-fluorobut-1-en-3-ynyl]-4-methylpyrimidine.
What is the SMILES notation for 2-chloro-5-[(E)-1-fluorobut-1-en-3-ynyl]-4-methylpyrimidine?
The canonical SMILES for 2-chloro-5-[(E)-1-fluorobut-1-en-3-ynyl]-4-methylpyrimidine is C#C/C=C(/F)c1cnc(Cl)nc1C.
What is the InChIKey of 2-chloro-5-[(E)-1-fluorobut-1-en-3-ynyl]-4-methylpyrimidine?
The InChIKey is FWNIZWVRDLXMIU-XBXARRHUSA-N. The full InChI is InChI=1S/C9H6ClFN2/c1-3-4-8(11)7-5-12-9(10)13-6(7)2/h1,4-5H,2H3/b8-4+.
What are the key properties of 2-chloro-5-[(E)-1-fluorobut-1-en-3-ynyl]-4-methylpyrimidine?
2-chloro-5-[(E)-1-fluorobut-1-en-3-ynyl]-4-methylpyrimidine has a molecular weight of 196.61 g/mol, XLogP of 2.38, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[(E)-1-fluorobut-1-en-3-ynyl]-4-methylpyrimidine is sourced from PubChem (CID 122522260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).