3-[2-(2-aminopyrimidin-4-yl)ethynyl]-5-fluorobenzonitrile;hydrochloride

C13H8ClFN4 — CID 173149178

IUPAC3-[2-(2-aminopyrimidin-4-yl)ethynyl]-5-fluorobenzonitrile;hydrochloride
SMILESCl.N#Cc1cc(F)cc(C#Cc2ccnc(N)n2)c1
InChIInChI=1S/C13H7FN4.ClH/c14-11-6-9(5-10(7-11)8-15)1-2-12-3-4-17-13(16)18-12;/h3-7H,(H2,16,17,18);1H
InChIKeyQARXJSDHXBYWCJ-UHFFFAOYSA-N
MW274.69 g/mol
LogP1.89
Rot. Bonds

About 3-[2-(2-aminopyrimidin-4-yl)ethynyl]-5-fluorobenzonitrile;hydrochloride

3-[2-(2-aminopyrimidin-4-yl)ethynyl]-5-fluorobenzonitrile;hydrochloride (PubChem CID 173149178) has the molecular formula C13H8ClFN4 and a molecular weight of 274.69 g/mol. Its IUPAC name is 3-[2-(2-aminopyrimidin-4-yl)ethynyl]-5-fluorobenzonitrile;hydrochloride.

Molecular Properties

Compound Name3-[2-(2-aminopyrimidin-4-yl)ethynyl]-5-fluorobenzonitrile;hydrochloride
PubChem CID173149178
Molecular FormulaC13H8ClFN4
Molecular Weight274.69 g/mol
Exact Mass274.04
IUPAC Name3-[2-(2-aminopyrimidin-4-yl)ethynyl]-5-fluorobenzonitrile;hydrochloride
SMILESCl.N#Cc1cc(F)cc(C#Cc2ccnc(N)n2)c1
InChIInChI=1S/C13H7FN4.ClH/c14-11-6-9(5-10(7-11)8-15)1-2-12-3-4-17-13(16)18-12;/h3-7H,(H2,16,17,18);1H
InChIKeyQARXJSDHXBYWCJ-UHFFFAOYSA-N
XLogP1.89
TPSA75.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.69
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 3-[2-(2-aminopyrimidin-4-yl)ethynyl]-5-fluorobenzonitrile;hydrochloride?
The IUPAC name of 3-[2-(2-aminopyrimidin-4-yl)ethynyl]-5-fluorobenzonitrile;hydrochloride (CID 173149178) is 3-[2-(2-aminopyrimidin-4-yl)ethynyl]-5-fluorobenzonitrile;hydrochloride.
What is the SMILES notation for 3-[2-(2-aminopyrimidin-4-yl)ethynyl]-5-fluorobenzonitrile;hydrochloride?
The canonical SMILES for 3-[2-(2-aminopyrimidin-4-yl)ethynyl]-5-fluorobenzonitrile;hydrochloride is Cl.N#Cc1cc(F)cc(C#Cc2ccnc(N)n2)c1.
What is the InChIKey of 3-[2-(2-aminopyrimidin-4-yl)ethynyl]-5-fluorobenzonitrile;hydrochloride?
The InChIKey is QARXJSDHXBYWCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7FN4.ClH/c14-11-6-9(5-10(7-11)8-15)1-2-12-3-4-17-13(16)18-12;/h3-7H,(H2,16,17,18);1H.
What are the key properties of 3-[2-(2-aminopyrimidin-4-yl)ethynyl]-5-fluorobenzonitrile;hydrochloride?
3-[2-(2-aminopyrimidin-4-yl)ethynyl]-5-fluorobenzonitrile;hydrochloride has a molecular weight of 274.69 g/mol, XLogP of 1.89, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-aminopyrimidin-4-yl)ethynyl]-5-fluorobenzonitrile;hydrochloride is sourced from PubChem (CID 173149178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).