5-[2-(4-ethylphenyl)ethynyl]pyrimidine

C14H12N2 — CID 44560634

IUPAC5-[2-(4-ethylphenyl)ethynyl]pyrimidine
SMILESCCc1ccc(C#Cc2cncnc2)cc1
InChIInChI=1S/C14H12N2/c1-2-12-3-5-13(6-4-12)7-8-14-9-15-11-16-10-14/h3-6,9-11H,2H2,1H3
InChIKeyNVBZLNWRSKYNBQ-UHFFFAOYSA-N
MW208.26 g/mol
LogP2.44
Rot. Bonds1

About 5-[2-(4-ethylphenyl)ethynyl]pyrimidine

5-[2-(4-ethylphenyl)ethynyl]pyrimidine (PubChem CID 44560634) has the molecular formula C14H12N2 and a molecular weight of 208.26 g/mol. Its IUPAC name is 5-[2-(4-ethylphenyl)ethynyl]pyrimidine.

Molecular Properties

Compound Name5-[2-(4-ethylphenyl)ethynyl]pyrimidine
PubChem CID44560634
Molecular FormulaC14H12N2
Molecular Weight208.26 g/mol
Exact Mass208.10
IUPAC Name5-[2-(4-ethylphenyl)ethynyl]pyrimidine
SMILESCCc1ccc(C#Cc2cncnc2)cc1
InChIInChI=1S/C14H12N2/c1-2-12-3-5-13(6-4-12)7-8-14-9-15-11-16-10-14/h3-6,9-11H,2H2,1H3
InChIKeyNVBZLNWRSKYNBQ-UHFFFAOYSA-N
XLogP2.44
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

5-[2-(4-methylphenyl)ethynyl]pyrimidine
CID 44593410
1-ethyl-4-[(E)-2-[4-[2-[4-[(E)-2-(4-ethylphenyl)ethenyl]phenyl]ethynyl]phenyl]ethenyl]benzene
CID 59221401
5-[2-(4-phenylphenyl)ethynyl]pyrimidine
CID 44560632
1,4-diethylbenzene;ethane
CID 91207141
alumane;1,4-diethylbenzene
CID 174296012
4-[2-(4-ethylphenyl)ethynyl]-2-fluorophenol
CID 170842246
1-[2-[4-[2-(4-ethylphenyl)ethynyl]phenyl]ethynyl]-2,3-difluoro-4-methylbenzene
CID 22112244
5-[2-(4-ethylphenyl)ethynyl]-1,2,3-trimethoxybenzene
CID 10590035
trimethyl(2-pyrimidin-5-ylethynyl)silane
CID 15349669
2,4-dimethyl-1-[2-(4-methylphenyl)ethynyl]benzene;1-[2-(4-ethylphenyl)ethynyl]-2,4-dimethylbenzene
CID 158296087
2-[2-(4-ethylphenyl)ethynyl]-5-octoxypyridine
CID 19985091
1-ethyl-4-methylsulfanylbenzene
CID 142218139

Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-ethylphenyl)ethynyl]pyrimidine?
The IUPAC name of 5-[2-(4-ethylphenyl)ethynyl]pyrimidine (CID 44560634) is 5-[2-(4-ethylphenyl)ethynyl]pyrimidine.
What is the SMILES notation for 5-[2-(4-ethylphenyl)ethynyl]pyrimidine?
The canonical SMILES for 5-[2-(4-ethylphenyl)ethynyl]pyrimidine is CCc1ccc(C#Cc2cncnc2)cc1.
What is the InChIKey of 5-[2-(4-ethylphenyl)ethynyl]pyrimidine?
The InChIKey is NVBZLNWRSKYNBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2/c1-2-12-3-5-13(6-4-12)7-8-14-9-15-11-16-10-14/h3-6,9-11H,2H2,1H3.
What are the key properties of 5-[2-(4-ethylphenyl)ethynyl]pyrimidine?
5-[2-(4-ethylphenyl)ethynyl]pyrimidine has a molecular weight of 208.26 g/mol, XLogP of 2.44, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-ethylphenyl)ethynyl]pyrimidine is sourced from PubChem (CID 44560634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).