4-[2-(3-ethynyl-5-methylphenyl)ethynyl]pyrimidine

C15H10N2 — CID 59853760

IUPAC4-[2-(3-ethynyl-5-methylphenyl)ethynyl]pyrimidine
SMILESC#Cc1cc(C)cc(C#Cc2ccncn2)c1
InChIInChI=1S/C15H10N2/c1-3-13-8-12(2)9-14(10-13)4-5-15-6-7-16-11-17-15/h1,6-11H,2H3
InChIKeyVNSBYVAZXJDQEQ-UHFFFAOYSA-N
MW218.26 g/mol
LogP2.17
Rot. Bonds

About 4-[2-(3-ethynyl-5-methylphenyl)ethynyl]pyrimidine

4-[2-(3-ethynyl-5-methylphenyl)ethynyl]pyrimidine (PubChem CID 59853760) has the molecular formula C15H10N2 and a molecular weight of 218.26 g/mol. Its IUPAC name is 4-[2-(3-ethynyl-5-methylphenyl)ethynyl]pyrimidine.

Molecular Properties

Compound Name4-[2-(3-ethynyl-5-methylphenyl)ethynyl]pyrimidine
PubChem CID59853760
Molecular FormulaC15H10N2
Molecular Weight218.26 g/mol
Exact Mass218.08
IUPAC Name4-[2-(3-ethynyl-5-methylphenyl)ethynyl]pyrimidine
SMILESC#Cc1cc(C)cc(C#Cc2ccncn2)c1
InChIInChI=1S/C15H10N2/c1-3-13-8-12(2)9-14(10-13)4-5-15-6-7-16-11-17-15/h1,6-11H,2H3
InChIKeyVNSBYVAZXJDQEQ-UHFFFAOYSA-N
XLogP2.17
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.26
LogP ≤ 52.17
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 4-[2-(3-ethynyl-5-methylphenyl)ethynyl]pyrimidine?
The IUPAC name of 4-[2-(3-ethynyl-5-methylphenyl)ethynyl]pyrimidine (CID 59853760) is 4-[2-(3-ethynyl-5-methylphenyl)ethynyl]pyrimidine.
What is the SMILES notation for 4-[2-(3-ethynyl-5-methylphenyl)ethynyl]pyrimidine?
The canonical SMILES for 4-[2-(3-ethynyl-5-methylphenyl)ethynyl]pyrimidine is C#Cc1cc(C)cc(C#Cc2ccncn2)c1.
What is the InChIKey of 4-[2-(3-ethynyl-5-methylphenyl)ethynyl]pyrimidine?
The InChIKey is VNSBYVAZXJDQEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10N2/c1-3-13-8-12(2)9-14(10-13)4-5-15-6-7-16-11-17-15/h1,6-11H,2H3.
What are the key properties of 4-[2-(3-ethynyl-5-methylphenyl)ethynyl]pyrimidine?
4-[2-(3-ethynyl-5-methylphenyl)ethynyl]pyrimidine has a molecular weight of 218.26 g/mol, XLogP of 2.17, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-ethynyl-5-methylphenyl)ethynyl]pyrimidine is sourced from PubChem (CID 59853760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).