(3,4-dimethylphenyl) 5-methylpyrazine-2-carboxylate

C14H14N2O2 — CID 2457299

IUPAC(3,4-dimethylphenyl) 5-methylpyrazine-2-carboxylate
SMILESCc1cnc(C(=O)Oc2ccc(C)c(C)c2)cn1
InChIInChI=1S/C14H14N2O2/c1-9-4-5-12(6-10(9)2)18-14(17)13-8-15-11(3)7-16-13/h4-8H,1-3H3
InChIKeyHGSAQBGHBNBRCG-UHFFFAOYSA-N
MW242.28 g/mol
LogP2.62
Rot. Bonds2

About (3,4-dimethylphenyl) 5-methylpyrazine-2-carboxylate

(3,4-dimethylphenyl) 5-methylpyrazine-2-carboxylate (PubChem CID 2457299) has the molecular formula C14H14N2O2 and a molecular weight of 242.28 g/mol. Its IUPAC name is (3,4-dimethylphenyl) 5-methylpyrazine-2-carboxylate.

Molecular Properties

Compound Name(3,4-dimethylphenyl) 5-methylpyrazine-2-carboxylate
PubChem CID2457299
Molecular FormulaC14H14N2O2
Molecular Weight242.28 g/mol
Exact Mass242.11
IUPAC Name(3,4-dimethylphenyl) 5-methylpyrazine-2-carboxylate
SMILESCc1cnc(C(=O)Oc2ccc(C)c(C)c2)cn1
InChIInChI=1S/C14H14N2O2/c1-9-4-5-12(6-10(9)2)18-14(17)13-8-15-11(3)7-16-13/h4-8H,1-3H3
InChIKeyHGSAQBGHBNBRCG-UHFFFAOYSA-N
XLogP2.62
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.28
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3,4-dimethylphenyl) 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 (3,4-dimethylphenyl) 5-methylpyrazine-2-carboxylate?
The IUPAC name of (3,4-dimethylphenyl) 5-methylpyrazine-2-carboxylate (CID 2457299) is (3,4-dimethylphenyl) 5-methylpyrazine-2-carboxylate.
What is the SMILES notation for (3,4-dimethylphenyl) 5-methylpyrazine-2-carboxylate?
The canonical SMILES for (3,4-dimethylphenyl) 5-methylpyrazine-2-carboxylate is Cc1cnc(C(=O)Oc2ccc(C)c(C)c2)cn1.
What is the InChIKey of (3,4-dimethylphenyl) 5-methylpyrazine-2-carboxylate?
The InChIKey is HGSAQBGHBNBRCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O2/c1-9-4-5-12(6-10(9)2)18-14(17)13-8-15-11(3)7-16-13/h4-8H,1-3H3.
What are the key properties of (3,4-dimethylphenyl) 5-methylpyrazine-2-carboxylate?
(3,4-dimethylphenyl) 5-methylpyrazine-2-carboxylate has a molecular weight of 242.28 g/mol, XLogP of 2.62, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dimethylphenyl) 5-methylpyrazine-2-carboxylate is sourced from PubChem (CID 2457299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).