5-[2-(3-methylphenyl)ethynyl]pyrimidine

C13H10N2 — CID 24894087

IUPAC5-[2-(3-methylphenyl)ethynyl]pyrimidine
SMILESCc1cccc(C#Cc2cncnc2)c1
InChIInChI=1S/C13H10N2/c1-11-3-2-4-12(7-11)5-6-13-8-14-10-15-9-13/h2-4,7-10H,1H3
InChIKeyWDWDORGIXVCIQC-UHFFFAOYSA-N
MW194.24 g/mol
LogP2.18
Rot. Bonds

About 5-[2-(3-methylphenyl)ethynyl]pyrimidine

5-[2-(3-methylphenyl)ethynyl]pyrimidine (PubChem CID 24894087) has the molecular formula C13H10N2 and a molecular weight of 194.24 g/mol. Its IUPAC name is 5-[2-(3-methylphenyl)ethynyl]pyrimidine.

Molecular Properties

Compound Name5-[2-(3-methylphenyl)ethynyl]pyrimidine
PubChem CID24894087
Molecular FormulaC13H10N2
Molecular Weight194.24 g/mol
Exact Mass194.08
IUPAC Name5-[2-(3-methylphenyl)ethynyl]pyrimidine
SMILESCc1cccc(C#Cc2cncnc2)c1
InChIInChI=1S/C13H10N2/c1-11-3-2-4-12(7-11)5-6-13-8-14-10-15-9-13/h2-4,7-10H,1H3
InChIKeyWDWDORGIXVCIQC-UHFFFAOYSA-N
XLogP2.18
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.24
LogP ≤ 52.18
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-(3-methylphenyl)ethynyl]pyrimidine?
The IUPAC name of 5-[2-(3-methylphenyl)ethynyl]pyrimidine (CID 24894087) is 5-[2-(3-methylphenyl)ethynyl]pyrimidine.
What is the SMILES notation for 5-[2-(3-methylphenyl)ethynyl]pyrimidine?
The canonical SMILES for 5-[2-(3-methylphenyl)ethynyl]pyrimidine is Cc1cccc(C#Cc2cncnc2)c1.
What is the InChIKey of 5-[2-(3-methylphenyl)ethynyl]pyrimidine?
The InChIKey is WDWDORGIXVCIQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2/c1-11-3-2-4-12(7-11)5-6-13-8-14-10-15-9-13/h2-4,7-10H,1H3.
What are the key properties of 5-[2-(3-methylphenyl)ethynyl]pyrimidine?
5-[2-(3-methylphenyl)ethynyl]pyrimidine has a molecular weight of 194.24 g/mol, XLogP of 2.18, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3-methylphenyl)ethynyl]pyrimidine is sourced from PubChem (CID 24894087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).