dimethyl 5,6-bis(5-methoxypent-1-ynyl)pyrazine-2,3-dicarboxylate

C20H24N2O6 — CID 54476719

IUPACdimethyl 5,6-bis(5-methoxypent-1-ynyl)pyrazine-2,3-dicarboxylate
SMILESCOCCCC#Cc1nc(C(=O)OC)c(C(=O)OC)nc1C#CCCCOC
InChIInChI=1S/C20H24N2O6/c1-25-13-9-5-7-11-15-16(12-8-6-10-14-26-2)22-18(20(24)28-4)17(21-15)19(23)27-3/h5-6,9-10,13-14H2,1-4H3
InChIKeyXMCIJWIIDUMPOM-UHFFFAOYSA-N
MW388.42 g/mol
LogP1.61
Rot. Bonds8

About dimethyl 5,6-bis(5-methoxypent-1-ynyl)pyrazine-2,3-dicarboxylate

dimethyl 5,6-bis(5-methoxypent-1-ynyl)pyrazine-2,3-dicarboxylate (PubChem CID 54476719) has the molecular formula C20H24N2O6 and a molecular weight of 388.42 g/mol. Its IUPAC name is dimethyl 5,6-bis(5-methoxypent-1-ynyl)pyrazine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5,6-bis(5-methoxypent-1-ynyl)pyrazine-2,3-dicarboxylate
PubChem CID54476719
Molecular FormulaC20H24N2O6
Molecular Weight388.42 g/mol
Exact Mass388.16
IUPAC Namedimethyl 5,6-bis(5-methoxypent-1-ynyl)pyrazine-2,3-dicarboxylate
SMILESCOCCCC#Cc1nc(C(=O)OC)c(C(=O)OC)nc1C#CCCCOC
InChIInChI=1S/C20H24N2O6/c1-25-13-9-5-7-11-15-16(12-8-6-10-14-26-2)22-18(20(24)28-4)17(21-15)19(23)27-3/h5-6,9-10,13-14H2,1-4H3
InChIKeyXMCIJWIIDUMPOM-UHFFFAOYSA-N
XLogP1.61
TPSA96.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.42
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze dimethyl 5,6-bis(5-methoxypent-1-ynyl)pyrazine-2,3-dicarboxylate 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 dimethyl 5,6-bis(5-methoxypent-1-ynyl)pyrazine-2,3-dicarboxylate?
The IUPAC name of dimethyl 5,6-bis(5-methoxypent-1-ynyl)pyrazine-2,3-dicarboxylate (CID 54476719) is dimethyl 5,6-bis(5-methoxypent-1-ynyl)pyrazine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 5,6-bis(5-methoxypent-1-ynyl)pyrazine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 5,6-bis(5-methoxypent-1-ynyl)pyrazine-2,3-dicarboxylate is COCCCC#Cc1nc(C(=O)OC)c(C(=O)OC)nc1C#CCCCOC.
What is the InChIKey of dimethyl 5,6-bis(5-methoxypent-1-ynyl)pyrazine-2,3-dicarboxylate?
The InChIKey is XMCIJWIIDUMPOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O6/c1-25-13-9-5-7-11-15-16(12-8-6-10-14-26-2)22-18(20(24)28-4)17(21-15)19(23)27-3/h5-6,9-10,13-14H2,1-4H3.
What are the key properties of dimethyl 5,6-bis(5-methoxypent-1-ynyl)pyrazine-2,3-dicarboxylate?
dimethyl 5,6-bis(5-methoxypent-1-ynyl)pyrazine-2,3-dicarboxylate has a molecular weight of 388.42 g/mol, XLogP of 1.61, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5,6-bis(5-methoxypent-1-ynyl)pyrazine-2,3-dicarboxylate is sourced from PubChem (CID 54476719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).