methyl 2-[(3-cyanopyrazin-2-yl)amino]-2-methylpentanoate

C12H16N4O2 — CID 55104357

IUPACmethyl 2-[(3-cyanopyrazin-2-yl)amino]-2-methylpentanoate
SMILESCCCC(C)(Nc1nccnc1C#N)C(=O)OC
InChIInChI=1S/C12H16N4O2/c1-4-5-12(2,11(17)18-3)16-10-9(8-13)14-6-7-15-10/h6-7H,4-5H2,1-3H3,(H,15,16)
InChIKeyNDLXZJKZJDWBHV-UHFFFAOYSA-N
MW248.29 g/mol
LogP1.49
Rot. Bonds5

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

methyl 2-[(3-cyanopyrazin-2-yl)amino]-2-methylpentanoate (PubChem CID 55104357) has the molecular formula C12H16N4O2 and a molecular weight of 248.29 g/mol. Its IUPAC name is methyl 2-[(3-cyanopyrazin-2-yl)amino]-2-methylpentanoate.

Molecular Properties

Compound Namemethyl 2-[(3-cyanopyrazin-2-yl)amino]-2-methylpentanoate
PubChem CID55104357
Molecular FormulaC12H16N4O2
Molecular Weight248.29 g/mol
Exact Mass248.13
IUPAC Namemethyl 2-[(3-cyanopyrazin-2-yl)amino]-2-methylpentanoate
SMILESCCCC(C)(Nc1nccnc1C#N)C(=O)OC
InChIInChI=1S/C12H16N4O2/c1-4-5-12(2,11(17)18-3)16-10-9(8-13)14-6-7-15-10/h6-7H,4-5H2,1-3H3,(H,15,16)
InChIKeyNDLXZJKZJDWBHV-UHFFFAOYSA-N
XLogP1.49
TPSA87.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3-cyanopyrazin-2-yl)amino]-2-methylpentanoate?
The IUPAC name of methyl 2-[(3-cyanopyrazin-2-yl)amino]-2-methylpentanoate (CID 55104357) is methyl 2-[(3-cyanopyrazin-2-yl)amino]-2-methylpentanoate.
What is the SMILES notation for methyl 2-[(3-cyanopyrazin-2-yl)amino]-2-methylpentanoate?
The canonical SMILES for methyl 2-[(3-cyanopyrazin-2-yl)amino]-2-methylpentanoate is CCCC(C)(Nc1nccnc1C#N)C(=O)OC.
What is the InChIKey of methyl 2-[(3-cyanopyrazin-2-yl)amino]-2-methylpentanoate?
The InChIKey is NDLXZJKZJDWBHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O2/c1-4-5-12(2,11(17)18-3)16-10-9(8-13)14-6-7-15-10/h6-7H,4-5H2,1-3H3,(H,15,16).
What are the key properties of methyl 2-[(3-cyanopyrazin-2-yl)amino]-2-methylpentanoate?
methyl 2-[(3-cyanopyrazin-2-yl)amino]-2-methylpentanoate has a molecular weight of 248.29 g/mol, XLogP of 1.49, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3-cyanopyrazin-2-yl)amino]-2-methylpentanoate is sourced from PubChem (CID 55104357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).