4-[2-(3-ethynyl-5-fluorophenyl)ethynyl]-2-methylpyrimidine

C15H9FN2 — CID 59853763

IUPAC4-[2-(3-ethynyl-5-fluorophenyl)ethynyl]-2-methylpyrimidine
SMILESC#Cc1cc(F)cc(C#Cc2ccnc(C)n2)c1
InChIInChI=1S/C15H9FN2/c1-3-12-8-13(10-14(16)9-12)4-5-15-6-7-17-11(2)18-15/h1,6-10H,2H3
InChIKeyYTGZMNIZCXKOMR-UHFFFAOYSA-N
MW236.25 g/mol
LogP2.31
Rot. Bonds

About 4-[2-(3-ethynyl-5-fluorophenyl)ethynyl]-2-methylpyrimidine

4-[2-(3-ethynyl-5-fluorophenyl)ethynyl]-2-methylpyrimidine (PubChem CID 59853763) has the molecular formula C15H9FN2 and a molecular weight of 236.25 g/mol. Its IUPAC name is 4-[2-(3-ethynyl-5-fluorophenyl)ethynyl]-2-methylpyrimidine.

Molecular Properties

Compound Name4-[2-(3-ethynyl-5-fluorophenyl)ethynyl]-2-methylpyrimidine
PubChem CID59853763
Molecular FormulaC15H9FN2
Molecular Weight236.25 g/mol
Exact Mass236.07
IUPAC Name4-[2-(3-ethynyl-5-fluorophenyl)ethynyl]-2-methylpyrimidine
SMILESC#Cc1cc(F)cc(C#Cc2ccnc(C)n2)c1
InChIInChI=1S/C15H9FN2/c1-3-12-8-13(10-14(16)9-12)4-5-15-6-7-17-11(2)18-15/h1,6-10H,2H3
InChIKeyYTGZMNIZCXKOMR-UHFFFAOYSA-N
XLogP2.31
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.25
LogP ≤ 52.31
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 4-[2-(3-ethynyl-5-fluorophenyl)ethynyl]-2-methylpyrimidine?
The IUPAC name of 4-[2-(3-ethynyl-5-fluorophenyl)ethynyl]-2-methylpyrimidine (CID 59853763) is 4-[2-(3-ethynyl-5-fluorophenyl)ethynyl]-2-methylpyrimidine.
What is the SMILES notation for 4-[2-(3-ethynyl-5-fluorophenyl)ethynyl]-2-methylpyrimidine?
The canonical SMILES for 4-[2-(3-ethynyl-5-fluorophenyl)ethynyl]-2-methylpyrimidine is C#Cc1cc(F)cc(C#Cc2ccnc(C)n2)c1.
What is the InChIKey of 4-[2-(3-ethynyl-5-fluorophenyl)ethynyl]-2-methylpyrimidine?
The InChIKey is YTGZMNIZCXKOMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9FN2/c1-3-12-8-13(10-14(16)9-12)4-5-15-6-7-17-11(2)18-15/h1,6-10H,2H3.
What are the key properties of 4-[2-(3-ethynyl-5-fluorophenyl)ethynyl]-2-methylpyrimidine?
4-[2-(3-ethynyl-5-fluorophenyl)ethynyl]-2-methylpyrimidine has a molecular weight of 236.25 g/mol, XLogP of 2.31, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-ethynyl-5-fluorophenyl)ethynyl]-2-methylpyrimidine is sourced from PubChem (CID 59853763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).