methyl 6-[(3-cyanopyrazin-2-yl)amino]hexanoate

C12H16N4O2 — CID 55104313

IUPACmethyl 6-[(3-cyanopyrazin-2-yl)amino]hexanoate
SMILESCOC(=O)CCCCCNc1nccnc1C#N
InChIInChI=1S/C12H16N4O2/c1-18-11(17)5-3-2-4-6-15-12-10(9-13)14-7-8-16-12/h7-8H,2-6H2,1H3,(H,15,16)
InChIKeyUIIRBKXFJMMCLR-UHFFFAOYSA-N
MW248.29 g/mol
LogP1.49
Rot. Bonds7

About methyl 6-[(3-cyanopyrazin-2-yl)amino]hexanoate

methyl 6-[(3-cyanopyrazin-2-yl)amino]hexanoate (PubChem CID 55104313) has the molecular formula C12H16N4O2 and a molecular weight of 248.29 g/mol. Its IUPAC name is methyl 6-[(3-cyanopyrazin-2-yl)amino]hexanoate.

Molecular Properties

Compound Namemethyl 6-[(3-cyanopyrazin-2-yl)amino]hexanoate
PubChem CID55104313
Molecular FormulaC12H16N4O2
Molecular Weight248.29 g/mol
Exact Mass248.13
IUPAC Namemethyl 6-[(3-cyanopyrazin-2-yl)amino]hexanoate
SMILESCOC(=O)CCCCCNc1nccnc1C#N
InChIInChI=1S/C12H16N4O2/c1-18-11(17)5-3-2-4-6-15-12-10(9-13)14-7-8-16-12/h7-8H,2-6H2,1H3,(H,15,16)
InChIKeyUIIRBKXFJMMCLR-UHFFFAOYSA-N
XLogP1.49
TPSA87.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.29
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[(3-cyanopyrazin-2-yl)amino]hexanoate?
The IUPAC name of methyl 6-[(3-cyanopyrazin-2-yl)amino]hexanoate (CID 55104313) is methyl 6-[(3-cyanopyrazin-2-yl)amino]hexanoate.
What is the SMILES notation for methyl 6-[(3-cyanopyrazin-2-yl)amino]hexanoate?
The canonical SMILES for methyl 6-[(3-cyanopyrazin-2-yl)amino]hexanoate is COC(=O)CCCCCNc1nccnc1C#N.
What is the InChIKey of methyl 6-[(3-cyanopyrazin-2-yl)amino]hexanoate?
The InChIKey is UIIRBKXFJMMCLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O2/c1-18-11(17)5-3-2-4-6-15-12-10(9-13)14-7-8-16-12/h7-8H,2-6H2,1H3,(H,15,16).
What are the key properties of methyl 6-[(3-cyanopyrazin-2-yl)amino]hexanoate?
methyl 6-[(3-cyanopyrazin-2-yl)amino]hexanoate has a molecular weight of 248.29 g/mol, XLogP of 1.49, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[(3-cyanopyrazin-2-yl)amino]hexanoate is sourced from PubChem (CID 55104313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).