5-chloro-2-[2-(4-fluorophenyl)ethynyl]pyrimidine

C12H6ClFN2 — CID 18987674

IUPAC5-chloro-2-[2-(4-fluorophenyl)ethynyl]pyrimidine
SMILESFc1ccc(C#Cc2ncc(Cl)cn2)cc1
InChIInChI=1S/C12H6ClFN2/c13-10-7-15-12(16-8-10)6-3-9-1-4-11(14)5-2-9/h1-2,4-5,7-8H
InChIKeyWQHQBBPACQYSEW-UHFFFAOYSA-N
MW232.65 g/mol
LogP2.67
Rot. Bonds

About 5-chloro-2-[2-(4-fluorophenyl)ethynyl]pyrimidine

5-chloro-2-[2-(4-fluorophenyl)ethynyl]pyrimidine (PubChem CID 18987674) has the molecular formula C12H6ClFN2 and a molecular weight of 232.65 g/mol. Its IUPAC name is 5-chloro-2-[2-(4-fluorophenyl)ethynyl]pyrimidine.

Molecular Properties

Compound Name5-chloro-2-[2-(4-fluorophenyl)ethynyl]pyrimidine
PubChem CID18987674
Molecular FormulaC12H6ClFN2
Molecular Weight232.65 g/mol
Exact Mass232.02
IUPAC Name5-chloro-2-[2-(4-fluorophenyl)ethynyl]pyrimidine
SMILESFc1ccc(C#Cc2ncc(Cl)cn2)cc1
InChIInChI=1S/C12H6ClFN2/c13-10-7-15-12(16-8-10)6-3-9-1-4-11(14)5-2-9/h1-2,4-5,7-8H
InChIKeyWQHQBBPACQYSEW-UHFFFAOYSA-N
XLogP2.67
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.65
LogP ≤ 52.67
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-chloro-2-[2-(4-fluorophenyl)ethynyl]pyrimidine?
The IUPAC name of 5-chloro-2-[2-(4-fluorophenyl)ethynyl]pyrimidine (CID 18987674) is 5-chloro-2-[2-(4-fluorophenyl)ethynyl]pyrimidine.
What is the SMILES notation for 5-chloro-2-[2-(4-fluorophenyl)ethynyl]pyrimidine?
The canonical SMILES for 5-chloro-2-[2-(4-fluorophenyl)ethynyl]pyrimidine is Fc1ccc(C#Cc2ncc(Cl)cn2)cc1.
What is the InChIKey of 5-chloro-2-[2-(4-fluorophenyl)ethynyl]pyrimidine?
The InChIKey is WQHQBBPACQYSEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6ClFN2/c13-10-7-15-12(16-8-10)6-3-9-1-4-11(14)5-2-9/h1-2,4-5,7-8H.
What are the key properties of 5-chloro-2-[2-(4-fluorophenyl)ethynyl]pyrimidine?
5-chloro-2-[2-(4-fluorophenyl)ethynyl]pyrimidine has a molecular weight of 232.65 g/mol, XLogP of 2.67, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[2-(4-fluorophenyl)ethynyl]pyrimidine is sourced from PubChem (CID 18987674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).