5-(2-phenylethynyl)pyrimidine

C12H8N2 — CID 4074142

IUPAC5-(2-phenylethynyl)pyrimidine
SMILESC(#Cc1cncnc1)c1ccccc1
InChIInChI=1S/C12H8N2/c1-2-4-11(5-3-1)6-7-12-8-13-10-14-9-12/h1-5,8-10H
InChIKeyHSQDWKSXSIUOJC-UHFFFAOYSA-N
MW180.21 g/mol
LogP1.88
Rot. Bonds

About 5-(2-phenylethynyl)pyrimidine

5-(2-phenylethynyl)pyrimidine (PubChem CID 4074142) has the molecular formula C12H8N2 and a molecular weight of 180.21 g/mol. Its IUPAC name is 5-(2-phenylethynyl)pyrimidine.

Molecular Properties

Compound Name5-(2-phenylethynyl)pyrimidine
PubChem CID4074142
Molecular FormulaC12H8N2
Molecular Weight180.21 g/mol
Exact Mass180.07
IUPAC Name5-(2-phenylethynyl)pyrimidine
SMILESC(#Cc1cncnc1)c1ccccc1
InChIInChI=1S/C12H8N2/c1-2-4-11(5-3-1)6-7-12-8-13-10-14-9-12/h1-5,8-10H
InChIKeyHSQDWKSXSIUOJC-UHFFFAOYSA-N
XLogP1.88
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.21
LogP ≤ 51.88
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-(2-phenylethynyl)pyrimidine?
The IUPAC name of 5-(2-phenylethynyl)pyrimidine (CID 4074142) is 5-(2-phenylethynyl)pyrimidine.
What is the SMILES notation for 5-(2-phenylethynyl)pyrimidine?
The canonical SMILES for 5-(2-phenylethynyl)pyrimidine is C(#Cc1cncnc1)c1ccccc1.
What is the InChIKey of 5-(2-phenylethynyl)pyrimidine?
The InChIKey is HSQDWKSXSIUOJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N2/c1-2-4-11(5-3-1)6-7-12-8-13-10-14-9-12/h1-5,8-10H.
What are the key properties of 5-(2-phenylethynyl)pyrimidine?
5-(2-phenylethynyl)pyrimidine has a molecular weight of 180.21 g/mol, XLogP of 1.88, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-phenylethynyl)pyrimidine is sourced from PubChem (CID 4074142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).