methyl 3-amino-6-chloro-5-propan-2-ylpyrazine-2-carboxylate

C9H12ClN3O2 — CID 58333443

IUPACmethyl 3-amino-6-chloro-5-propan-2-ylpyrazine-2-carboxylate
SMILESCOC(=O)c1nc(Cl)c(C(C)C)nc1N
InChIInChI=1S/C9H12ClN3O2/c1-4(2)5-7(10)12-6(8(11)13-5)9(14)15-3/h4H,1-3H3,(H2,11,13)
InChIKeyXGLJWAASFPKJHY-UHFFFAOYSA-N
MW229.67 g/mol
LogP1.62
Rot. Bonds2

About methyl 3-amino-6-chloro-5-propan-2-ylpyrazine-2-carboxylate

methyl 3-amino-6-chloro-5-propan-2-ylpyrazine-2-carboxylate (PubChem CID 58333443) has the molecular formula C9H12ClN3O2 and a molecular weight of 229.67 g/mol. Its IUPAC name is methyl 3-amino-6-chloro-5-propan-2-ylpyrazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-6-chloro-5-propan-2-ylpyrazine-2-carboxylate
PubChem CID58333443
Molecular FormulaC9H12ClN3O2
Molecular Weight229.67 g/mol
Exact Mass229.06
IUPAC Namemethyl 3-amino-6-chloro-5-propan-2-ylpyrazine-2-carboxylate
SMILESCOC(=O)c1nc(Cl)c(C(C)C)nc1N
InChIInChI=1S/C9H12ClN3O2/c1-4(2)5-7(10)12-6(8(11)13-5)9(14)15-3/h4H,1-3H3,(H2,11,13)
InChIKeyXGLJWAASFPKJHY-UHFFFAOYSA-N
XLogP1.62
TPSA78.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.67
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 3-amino-6-chloro-5-propan-2-ylpyrazine-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 methyl 3-amino-6-chloro-5-propan-2-ylpyrazine-2-carboxylate?
The IUPAC name of methyl 3-amino-6-chloro-5-propan-2-ylpyrazine-2-carboxylate (CID 58333443) is methyl 3-amino-6-chloro-5-propan-2-ylpyrazine-2-carboxylate.
What is the SMILES notation for methyl 3-amino-6-chloro-5-propan-2-ylpyrazine-2-carboxylate?
The canonical SMILES for methyl 3-amino-6-chloro-5-propan-2-ylpyrazine-2-carboxylate is COC(=O)c1nc(Cl)c(C(C)C)nc1N.
What is the InChIKey of methyl 3-amino-6-chloro-5-propan-2-ylpyrazine-2-carboxylate?
The InChIKey is XGLJWAASFPKJHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClN3O2/c1-4(2)5-7(10)12-6(8(11)13-5)9(14)15-3/h4H,1-3H3,(H2,11,13).
What are the key properties of methyl 3-amino-6-chloro-5-propan-2-ylpyrazine-2-carboxylate?
methyl 3-amino-6-chloro-5-propan-2-ylpyrazine-2-carboxylate has a molecular weight of 229.67 g/mol, XLogP of 1.62, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-6-chloro-5-propan-2-ylpyrazine-2-carboxylate is sourced from PubChem (CID 58333443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).