(4-methylphenyl) 5-aminopyrazine-2-carboxylate

C12H11N3O2 — CID 117213160

IUPAC(4-methylphenyl) 5-aminopyrazine-2-carboxylate
SMILESCc1ccc(OC(=O)c2cnc(N)cn2)cc1
InChIInChI=1S/C12H11N3O2/c1-8-2-4-9(5-3-8)17-12(16)10-6-15-11(13)7-14-10/h2-7H,1H3,(H2,13,15)
InChIKeyWHLAXNOJVHCICV-UHFFFAOYSA-N
MW229.24 g/mol
LogP1.59
Rot. Bonds2

About (4-methylphenyl) 5-aminopyrazine-2-carboxylate

(4-methylphenyl) 5-aminopyrazine-2-carboxylate (PubChem CID 117213160) has the molecular formula C12H11N3O2 and a molecular weight of 229.24 g/mol. Its IUPAC name is (4-methylphenyl) 5-aminopyrazine-2-carboxylate.

Molecular Properties

Compound Name(4-methylphenyl) 5-aminopyrazine-2-carboxylate
PubChem CID117213160
Molecular FormulaC12H11N3O2
Molecular Weight229.24 g/mol
Exact Mass229.09
IUPAC Name(4-methylphenyl) 5-aminopyrazine-2-carboxylate
SMILESCc1ccc(OC(=O)c2cnc(N)cn2)cc1
InChIInChI=1S/C12H11N3O2/c1-8-2-4-9(5-3-8)17-12(16)10-6-15-11(13)7-14-10/h2-7H,1H3,(H2,13,15)
InChIKeyWHLAXNOJVHCICV-UHFFFAOYSA-N
XLogP1.59
TPSA78.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.24
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl) 5-aminopyrazine-2-carboxylate?
The IUPAC name of (4-methylphenyl) 5-aminopyrazine-2-carboxylate (CID 117213160) is (4-methylphenyl) 5-aminopyrazine-2-carboxylate.
What is the SMILES notation for (4-methylphenyl) 5-aminopyrazine-2-carboxylate?
The canonical SMILES for (4-methylphenyl) 5-aminopyrazine-2-carboxylate is Cc1ccc(OC(=O)c2cnc(N)cn2)cc1.
What is the InChIKey of (4-methylphenyl) 5-aminopyrazine-2-carboxylate?
The InChIKey is WHLAXNOJVHCICV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O2/c1-8-2-4-9(5-3-8)17-12(16)10-6-15-11(13)7-14-10/h2-7H,1H3,(H2,13,15).
What are the key properties of (4-methylphenyl) 5-aminopyrazine-2-carboxylate?
(4-methylphenyl) 5-aminopyrazine-2-carboxylate has a molecular weight of 229.24 g/mol, XLogP of 1.59, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl) 5-aminopyrazine-2-carboxylate is sourced from PubChem (CID 117213160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).