methyl 3-amino-5-(azepan-1-yl)-6-(furan-2-yl)pyrazine-2-carboxylate

C16H20N4O3 — CID 142340106

IUPACmethyl 3-amino-5-(azepan-1-yl)-6-(furan-2-yl)pyrazine-2-carboxylate
SMILESCOC(=O)c1nc(-c2ccco2)c(N2CCCCCC2)nc1N
InChIInChI=1S/C16H20N4O3/c1-22-16(21)13-14(17)19-15(20-8-4-2-3-5-9-20)12(18-13)11-7-6-10-23-11/h6-7,10H,2-5,8-9H2,1H3,(H2,17,19)
InChIKeyLIIZLCJWVJYPGZ-UHFFFAOYSA-N
MW316.36 g/mol
LogP2.49
Rot. Bonds3

About methyl 3-amino-5-(azepan-1-yl)-6-(furan-2-yl)pyrazine-2-carboxylate

methyl 3-amino-5-(azepan-1-yl)-6-(furan-2-yl)pyrazine-2-carboxylate (PubChem CID 142340106) has the molecular formula C16H20N4O3 and a molecular weight of 316.36 g/mol. Its IUPAC name is methyl 3-amino-5-(azepan-1-yl)-6-(furan-2-yl)pyrazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-5-(azepan-1-yl)-6-(furan-2-yl)pyrazine-2-carboxylate
PubChem CID142340106
Molecular FormulaC16H20N4O3
Molecular Weight316.36 g/mol
Exact Mass316.15
IUPAC Namemethyl 3-amino-5-(azepan-1-yl)-6-(furan-2-yl)pyrazine-2-carboxylate
SMILESCOC(=O)c1nc(-c2ccco2)c(N2CCCCCC2)nc1N
InChIInChI=1S/C16H20N4O3/c1-22-16(21)13-14(17)19-15(20-8-4-2-3-5-9-20)12(18-13)11-7-6-10-23-11/h6-7,10H,2-5,8-9H2,1H3,(H2,17,19)
InChIKeyLIIZLCJWVJYPGZ-UHFFFAOYSA-N
XLogP2.49
TPSA94.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 3-amino-5-(azepan-1-yl)-6-(furan-2-yl)pyrazine-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-5-(azepan-1-yl)-6-(furan-2-yl)pyrazine-2-carboxylate?
The IUPAC name of methyl 3-amino-5-(azepan-1-yl)-6-(furan-2-yl)pyrazine-2-carboxylate (CID 142340106) is methyl 3-amino-5-(azepan-1-yl)-6-(furan-2-yl)pyrazine-2-carboxylate.
What is the SMILES notation for methyl 3-amino-5-(azepan-1-yl)-6-(furan-2-yl)pyrazine-2-carboxylate?
The canonical SMILES for methyl 3-amino-5-(azepan-1-yl)-6-(furan-2-yl)pyrazine-2-carboxylate is COC(=O)c1nc(-c2ccco2)c(N2CCCCCC2)nc1N.
What is the InChIKey of methyl 3-amino-5-(azepan-1-yl)-6-(furan-2-yl)pyrazine-2-carboxylate?
The InChIKey is LIIZLCJWVJYPGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O3/c1-22-16(21)13-14(17)19-15(20-8-4-2-3-5-9-20)12(18-13)11-7-6-10-23-11/h6-7,10H,2-5,8-9H2,1H3,(H2,17,19).
What are the key properties of methyl 3-amino-5-(azepan-1-yl)-6-(furan-2-yl)pyrazine-2-carboxylate?
methyl 3-amino-5-(azepan-1-yl)-6-(furan-2-yl)pyrazine-2-carboxylate has a molecular weight of 316.36 g/mol, XLogP of 2.49, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-5-(azepan-1-yl)-6-(furan-2-yl)pyrazine-2-carboxylate is sourced from PubChem (CID 142340106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).