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

C13H21N3O2 — CID 60631350

IUPACmethyl 6-[(3,6-dimethylpyrazin-2-yl)amino]hexanoate
SMILESCOC(=O)CCCCCNc1nc(C)cnc1C
InChIInChI=1S/C13H21N3O2/c1-10-9-15-11(2)13(16-10)14-8-6-4-5-7-12(17)18-3/h9H,4-8H2,1-3H3,(H,14,16)
InChIKeyUMQHSSFUBUZZJX-UHFFFAOYSA-N
MW251.33 g/mol
LogP2.24
Rot. Bonds7

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

methyl 6-[(3,6-dimethylpyrazin-2-yl)amino]hexanoate (PubChem CID 60631350) has the molecular formula C13H21N3O2 and a molecular weight of 251.33 g/mol. Its IUPAC name is methyl 6-[(3,6-dimethylpyrazin-2-yl)amino]hexanoate.

Molecular Properties

Compound Namemethyl 6-[(3,6-dimethylpyrazin-2-yl)amino]hexanoate
PubChem CID60631350
Molecular FormulaC13H21N3O2
Molecular Weight251.33 g/mol
Exact Mass251.16
IUPAC Namemethyl 6-[(3,6-dimethylpyrazin-2-yl)amino]hexanoate
SMILESCOC(=O)CCCCCNc1nc(C)cnc1C
InChIInChI=1S/C13H21N3O2/c1-10-9-15-11(2)13(16-10)14-8-6-4-5-7-12(17)18-3/h9H,4-8H2,1-3H3,(H,14,16)
InChIKeyUMQHSSFUBUZZJX-UHFFFAOYSA-N
XLogP2.24
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[(3,6-dimethylpyrazin-2-yl)amino]hexanoate?
The IUPAC name of methyl 6-[(3,6-dimethylpyrazin-2-yl)amino]hexanoate (CID 60631350) is methyl 6-[(3,6-dimethylpyrazin-2-yl)amino]hexanoate.
What is the SMILES notation for methyl 6-[(3,6-dimethylpyrazin-2-yl)amino]hexanoate?
The canonical SMILES for methyl 6-[(3,6-dimethylpyrazin-2-yl)amino]hexanoate is COC(=O)CCCCCNc1nc(C)cnc1C.
What is the InChIKey of methyl 6-[(3,6-dimethylpyrazin-2-yl)amino]hexanoate?
The InChIKey is UMQHSSFUBUZZJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2/c1-10-9-15-11(2)13(16-10)14-8-6-4-5-7-12(17)18-3/h9H,4-8H2,1-3H3,(H,14,16).
What are the key properties of methyl 6-[(3,6-dimethylpyrazin-2-yl)amino]hexanoate?
methyl 6-[(3,6-dimethylpyrazin-2-yl)amino]hexanoate has a molecular weight of 251.33 g/mol, XLogP of 2.24, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[(3,6-dimethylpyrazin-2-yl)amino]hexanoate is sourced from PubChem (CID 60631350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).