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

C13H10N2 — CID 44593410

IUPAC5-[2-(4-methylphenyl)ethynyl]pyrimidine
SMILESCc1ccc(C#Cc2cncnc2)cc1
InChIInChI=1S/C13H10N2/c1-11-2-4-12(5-3-11)6-7-13-8-14-10-15-9-13/h2-5,8-10H,1H3
InChIKeyZOMOIRLSPVPXOT-UHFFFAOYSA-N
MW194.24 g/mol
LogP2.18
Rot. Bonds

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

5-[2-(4-methylphenyl)ethynyl]pyrimidine (PubChem CID 44593410) has the molecular formula C13H10N2 and a molecular weight of 194.24 g/mol. Its IUPAC name is 5-[2-(4-methylphenyl)ethynyl]pyrimidine.

Molecular Properties

Compound Name5-[2-(4-methylphenyl)ethynyl]pyrimidine
PubChem CID44593410
Molecular FormulaC13H10N2
Molecular Weight194.24 g/mol
Exact Mass194.08
IUPAC Name5-[2-(4-methylphenyl)ethynyl]pyrimidine
SMILESCc1ccc(C#Cc2cncnc2)cc1
InChIInChI=1S/C13H10N2/c1-11-2-4-12(5-3-11)6-7-13-8-14-10-15-9-13/h2-5,8-10H,1H3
InChIKeyZOMOIRLSPVPXOT-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'}

Analyze 5-[2-(4-methylphenyl)ethynyl]pyrimidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-Phenylpyrimidine
CID 18923
4-[(E)-2-phenylethenyl]pyrimidin-2-amine
CID 46911068
5-Phenyl-2,4-pyrimidinediamine
CID 134761
5-(Phenylethynyl)pyrimidine
CID 4074142
5-Methyl-4-phenylpyrimidin-2-amine
CID 317238
5-{[(1E)-5-fluoro-2,3-dihydro-1H-inden-1-ylidene]methyl}pyrimidine
CID 6539805
(5-Pyrimidylmethylene)indane 28b
CID 6539808
2-(Phenylethynyl)pyrimidine
CID 12490583
5-(2-(3-Chlorophenyl)ethynyl)pyrimidine
CID 24894086
2-(m-Tolylethynyl)pyrimidine
CID 44190040
2,4-Diamino-5-benzylpyrimidine
CID 81752
4-Pyrimidin-2-ylbenzylamine
CID 24229559

Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-methylphenyl)ethynyl]pyrimidine?
The IUPAC name of 5-[2-(4-methylphenyl)ethynyl]pyrimidine (CID 44593410) is 5-[2-(4-methylphenyl)ethynyl]pyrimidine.
What is the SMILES notation for 5-[2-(4-methylphenyl)ethynyl]pyrimidine?
The canonical SMILES for 5-[2-(4-methylphenyl)ethynyl]pyrimidine is Cc1ccc(C#Cc2cncnc2)cc1.
What is the InChIKey of 5-[2-(4-methylphenyl)ethynyl]pyrimidine?
The InChIKey is ZOMOIRLSPVPXOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2/c1-11-2-4-12(5-3-11)6-7-13-8-14-10-15-9-13/h2-5,8-10H,1H3.
What are the key properties of 5-[2-(4-methylphenyl)ethynyl]pyrimidine?
5-[2-(4-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-(4-methylphenyl)ethynyl]pyrimidine is sourced from PubChem (CID 44593410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).