3-benzyl-5-[2-(3-methylphenyl)ethynyl]pyrazin-2-amine

C20H17N3 — CID 132934138

IUPAC3-benzyl-5-[2-(3-methylphenyl)ethynyl]pyrazin-2-amine
SMILESCc1cccc(C#Cc2cnc(N)c(Cc3ccccc3)n2)c1
InChIInChI=1S/C20H17N3/c1-15-6-5-9-17(12-15)10-11-18-14-22-20(21)19(23-18)13-16-7-3-2-4-8-16/h2-9,12,14H,13H2,1H3,(H2,21,22)
InChIKeyHCUQDXMUXAQHHS-UHFFFAOYSA-N
MW299.38 g/mol
LogP3.36
Rot. Bonds2

About 3-benzyl-5-[2-(3-methylphenyl)ethynyl]pyrazin-2-amine

3-benzyl-5-[2-(3-methylphenyl)ethynyl]pyrazin-2-amine (PubChem CID 132934138) has the molecular formula C20H17N3 and a molecular weight of 299.38 g/mol. Its IUPAC name is 3-benzyl-5-[2-(3-methylphenyl)ethynyl]pyrazin-2-amine.

Molecular Properties

Compound Name3-benzyl-5-[2-(3-methylphenyl)ethynyl]pyrazin-2-amine
PubChem CID132934138
Molecular FormulaC20H17N3
Molecular Weight299.38 g/mol
Exact Mass299.14
IUPAC Name3-benzyl-5-[2-(3-methylphenyl)ethynyl]pyrazin-2-amine
SMILESCc1cccc(C#Cc2cnc(N)c(Cc3ccccc3)n2)c1
InChIInChI=1S/C20H17N3/c1-15-6-5-9-17(12-15)10-11-18-14-22-20(21)19(23-18)13-16-7-3-2-4-8-16/h2-9,12,14H,13H2,1H3,(H2,21,22)
InChIKeyHCUQDXMUXAQHHS-UHFFFAOYSA-N
XLogP3.36
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.38
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 3-benzyl-5-[2-(3-methylphenyl)ethynyl]pyrazin-2-amine?
The IUPAC name of 3-benzyl-5-[2-(3-methylphenyl)ethynyl]pyrazin-2-amine (CID 132934138) is 3-benzyl-5-[2-(3-methylphenyl)ethynyl]pyrazin-2-amine.
What is the SMILES notation for 3-benzyl-5-[2-(3-methylphenyl)ethynyl]pyrazin-2-amine?
The canonical SMILES for 3-benzyl-5-[2-(3-methylphenyl)ethynyl]pyrazin-2-amine is Cc1cccc(C#Cc2cnc(N)c(Cc3ccccc3)n2)c1.
What is the InChIKey of 3-benzyl-5-[2-(3-methylphenyl)ethynyl]pyrazin-2-amine?
The InChIKey is HCUQDXMUXAQHHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3/c1-15-6-5-9-17(12-15)10-11-18-14-22-20(21)19(23-18)13-16-7-3-2-4-8-16/h2-9,12,14H,13H2,1H3,(H2,21,22).
What are the key properties of 3-benzyl-5-[2-(3-methylphenyl)ethynyl]pyrazin-2-amine?
3-benzyl-5-[2-(3-methylphenyl)ethynyl]pyrazin-2-amine has a molecular weight of 299.38 g/mol, XLogP of 3.36, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-5-[2-(3-methylphenyl)ethynyl]pyrazin-2-amine is sourced from PubChem (CID 132934138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).