2-ethoxy-5-(2-phenylethynyl)pyrimidine

C14H12N2O — CID 44592675

IUPAC2-ethoxy-5-(2-phenylethynyl)pyrimidine
SMILESCCOc1ncc(C#Cc2ccccc2)cn1
InChIInChI=1S/C14H12N2O/c1-2-17-14-15-10-13(11-16-14)9-8-12-6-4-3-5-7-12/h3-7,10-11H,2H2,1H3
InChIKeyYIUWBMYNWJCFRE-UHFFFAOYSA-N
MW224.26 g/mol
LogP2.28
Rot. Bonds2

About 2-ethoxy-5-(2-phenylethynyl)pyrimidine

2-ethoxy-5-(2-phenylethynyl)pyrimidine (PubChem CID 44592675) has the molecular formula C14H12N2O and a molecular weight of 224.26 g/mol. Its IUPAC name is 2-ethoxy-5-(2-phenylethynyl)pyrimidine.

Molecular Properties

Compound Name2-ethoxy-5-(2-phenylethynyl)pyrimidine
PubChem CID44592675
Molecular FormulaC14H12N2O
Molecular Weight224.26 g/mol
Exact Mass224.09
IUPAC Name2-ethoxy-5-(2-phenylethynyl)pyrimidine
SMILESCCOc1ncc(C#Cc2ccccc2)cn1
InChIInChI=1S/C14H12N2O/c1-2-17-14-15-10-13(11-16-14)9-8-12-6-4-3-5-7-12/h3-7,10-11H,2H2,1H3
InChIKeyYIUWBMYNWJCFRE-UHFFFAOYSA-N
XLogP2.28
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,4-diethoxy-2,5-bis(2-phenylethynyl)benzene
CID 101481191
[3-[5-(2-phenylethynyl)pyrimidin-2-yl]oxycyclobutyl]methanol
CID 52917109
4-(2-ethoxypyrimidin-5-yl)but-3-ynamide
CID 170473023
2-((1,2-13C2)cyclohexatrienyl)ethynyl(1,2-13C2)cyclohexatriene
CID 150731469
methylsulfanylmethane;2-phenylethynylbenzene
CID 166709013
2-phenylethynylbenzene;dihydrochloride
CID 174927104
2-phenylethynylbenzene;hydrofluoride
CID 158259923
ethoxybenzene chloride
CID 21193593
1-pentoxy-4-(2-phenylethynyl)benzene
CID 139636214
N,N-dimethyl-5-(2-phenylethynyl)pyridin-2-amine
CID 58483730
1-butoxy-4-[2-[4-(4-phenylbuta-1,3-diynyl)phenyl]ethynyl]benzene
CID 141226399
1,4-dimethyl-2,3,5,6-tetrakis(2-phenylethynyl)benzene
CID 21461448

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-5-(2-phenylethynyl)pyrimidine?
The IUPAC name of 2-ethoxy-5-(2-phenylethynyl)pyrimidine (CID 44592675) is 2-ethoxy-5-(2-phenylethynyl)pyrimidine.
What is the SMILES notation for 2-ethoxy-5-(2-phenylethynyl)pyrimidine?
The canonical SMILES for 2-ethoxy-5-(2-phenylethynyl)pyrimidine is CCOc1ncc(C#Cc2ccccc2)cn1.
What is the InChIKey of 2-ethoxy-5-(2-phenylethynyl)pyrimidine?
The InChIKey is YIUWBMYNWJCFRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O/c1-2-17-14-15-10-13(11-16-14)9-8-12-6-4-3-5-7-12/h3-7,10-11H,2H2,1H3.
What are the key properties of 2-ethoxy-5-(2-phenylethynyl)pyrimidine?
2-ethoxy-5-(2-phenylethynyl)pyrimidine has a molecular weight of 224.26 g/mol, XLogP of 2.28, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-5-(2-phenylethynyl)pyrimidine is sourced from PubChem (CID 44592675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).