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

C18H12N2 — CID 44560632

IUPAC5-[2-(4-phenylphenyl)ethynyl]pyrimidine
SMILESC(#Cc1cncnc1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C18H12N2/c1-2-4-17(5-3-1)18-10-8-15(9-11-18)6-7-16-12-19-14-20-13-16/h1-5,8-14H
InChIKeyWSPLFBLWQURLSJ-UHFFFAOYSA-N
MW256.31 g/mol
LogP3.54
Rot. Bonds1

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

5-[2-(4-phenylphenyl)ethynyl]pyrimidine (PubChem CID 44560632) has the molecular formula C18H12N2 and a molecular weight of 256.31 g/mol. Its IUPAC name is 5-[2-(4-phenylphenyl)ethynyl]pyrimidine.

Molecular Properties

Compound Name5-[2-(4-phenylphenyl)ethynyl]pyrimidine
PubChem CID44560632
Molecular FormulaC18H12N2
Molecular Weight256.31 g/mol
Exact Mass256.10
IUPAC Name5-[2-(4-phenylphenyl)ethynyl]pyrimidine
SMILESC(#Cc1cncnc1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C18H12N2/c1-2-4-17(5-3-1)18-10-8-15(9-11-18)6-7-16-12-19-14-20-13-16/h1-5,8-14H
InChIKeyWSPLFBLWQURLSJ-UHFFFAOYSA-N
XLogP3.54
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.31
LogP ≤ 53.54
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-(4-phenylphenyl)ethynyl]pyrimidine?
The IUPAC name of 5-[2-(4-phenylphenyl)ethynyl]pyrimidine (CID 44560632) is 5-[2-(4-phenylphenyl)ethynyl]pyrimidine.
What is the SMILES notation for 5-[2-(4-phenylphenyl)ethynyl]pyrimidine?
The canonical SMILES for 5-[2-(4-phenylphenyl)ethynyl]pyrimidine is C(#Cc1cncnc1)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 5-[2-(4-phenylphenyl)ethynyl]pyrimidine?
The InChIKey is WSPLFBLWQURLSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12N2/c1-2-4-17(5-3-1)18-10-8-15(9-11-18)6-7-16-12-19-14-20-13-16/h1-5,8-14H.
What are the key properties of 5-[2-(4-phenylphenyl)ethynyl]pyrimidine?
5-[2-(4-phenylphenyl)ethynyl]pyrimidine has a molecular weight of 256.31 g/mol, XLogP of 3.54, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-phenylphenyl)ethynyl]pyrimidine is sourced from PubChem (CID 44560632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).