(2,3,6-trimethylphenyl) 5-methylpyrazine-2-carboxylate

C15H16N2O2 — CID 2446375

IUPAC(2,3,6-trimethylphenyl) 5-methylpyrazine-2-carboxylate
SMILESCc1cnc(C(=O)Oc2c(C)ccc(C)c2C)cn1
InChIInChI=1S/C15H16N2O2/c1-9-5-6-10(2)14(12(9)4)19-15(18)13-8-16-11(3)7-17-13/h5-8H,1-4H3
InChIKeyXNJPJLIABDTWRR-UHFFFAOYSA-N
MW256.30 g/mol
LogP2.93
Rot. Bonds2

About (2,3,6-trimethylphenyl) 5-methylpyrazine-2-carboxylate

(2,3,6-trimethylphenyl) 5-methylpyrazine-2-carboxylate (PubChem CID 2446375) has the molecular formula C15H16N2O2 and a molecular weight of 256.30 g/mol. Its IUPAC name is (2,3,6-trimethylphenyl) 5-methylpyrazine-2-carboxylate.

Molecular Properties

Compound Name(2,3,6-trimethylphenyl) 5-methylpyrazine-2-carboxylate
PubChem CID2446375
Molecular FormulaC15H16N2O2
Molecular Weight256.30 g/mol
Exact Mass256.12
IUPAC Name(2,3,6-trimethylphenyl) 5-methylpyrazine-2-carboxylate
SMILESCc1cnc(C(=O)Oc2c(C)ccc(C)c2C)cn1
InChIInChI=1S/C15H16N2O2/c1-9-5-6-10(2)14(12(9)4)19-15(18)13-8-16-11(3)7-17-13/h5-8H,1-4H3
InChIKeyXNJPJLIABDTWRR-UHFFFAOYSA-N
XLogP2.93
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze (2,3,6-trimethylphenyl) 5-methylpyrazine-2-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2,3,6-trimethylphenyl) 5-methylpyrazine-2-carboxylate?
The IUPAC name of (2,3,6-trimethylphenyl) 5-methylpyrazine-2-carboxylate (CID 2446375) is (2,3,6-trimethylphenyl) 5-methylpyrazine-2-carboxylate.
What is the SMILES notation for (2,3,6-trimethylphenyl) 5-methylpyrazine-2-carboxylate?
The canonical SMILES for (2,3,6-trimethylphenyl) 5-methylpyrazine-2-carboxylate is Cc1cnc(C(=O)Oc2c(C)ccc(C)c2C)cn1.
What is the InChIKey of (2,3,6-trimethylphenyl) 5-methylpyrazine-2-carboxylate?
The InChIKey is XNJPJLIABDTWRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O2/c1-9-5-6-10(2)14(12(9)4)19-15(18)13-8-16-11(3)7-17-13/h5-8H,1-4H3.
What are the key properties of (2,3,6-trimethylphenyl) 5-methylpyrazine-2-carboxylate?
(2,3,6-trimethylphenyl) 5-methylpyrazine-2-carboxylate has a molecular weight of 256.30 g/mol, XLogP of 2.93, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,6-trimethylphenyl) 5-methylpyrazine-2-carboxylate is sourced from PubChem (CID 2446375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).