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

C11H14N4O2 — CID 62672853

IUPACmethyl 2-[(3-cyanopyrazin-2-yl)amino]-3-methylbutanoate
SMILESCOC(=O)C(Nc1nccnc1C#N)C(C)C
InChIInChI=1S/C11H14N4O2/c1-7(2)9(11(16)17-3)15-10-8(6-12)13-4-5-14-10/h4-5,7,9H,1-3H3,(H,14,15)
InChIKeyPYUZYXKNFWOYDF-UHFFFAOYSA-N
MW234.26 g/mol
LogP0.96
Rot. Bonds4

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

methyl 2-[(3-cyanopyrazin-2-yl)amino]-3-methylbutanoate (PubChem CID 62672853) has the molecular formula C11H14N4O2 and a molecular weight of 234.26 g/mol. Its IUPAC name is methyl 2-[(3-cyanopyrazin-2-yl)amino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-[(3-cyanopyrazin-2-yl)amino]-3-methylbutanoate
PubChem CID62672853
Molecular FormulaC11H14N4O2
Molecular Weight234.26 g/mol
Exact Mass234.11
IUPAC Namemethyl 2-[(3-cyanopyrazin-2-yl)amino]-3-methylbutanoate
SMILESCOC(=O)C(Nc1nccnc1C#N)C(C)C
InChIInChI=1S/C11H14N4O2/c1-7(2)9(11(16)17-3)15-10-8(6-12)13-4-5-14-10/h4-5,7,9H,1-3H3,(H,14,15)
InChIKeyPYUZYXKNFWOYDF-UHFFFAOYSA-N
XLogP0.96
TPSA87.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.26
LogP ≤ 50.96
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]-3-methylbutanoate?
The IUPAC name of methyl 2-[(3-cyanopyrazin-2-yl)amino]-3-methylbutanoate (CID 62672853) is methyl 2-[(3-cyanopyrazin-2-yl)amino]-3-methylbutanoate.
What is the SMILES notation for methyl 2-[(3-cyanopyrazin-2-yl)amino]-3-methylbutanoate?
The canonical SMILES for methyl 2-[(3-cyanopyrazin-2-yl)amino]-3-methylbutanoate is COC(=O)C(Nc1nccnc1C#N)C(C)C.
What is the InChIKey of methyl 2-[(3-cyanopyrazin-2-yl)amino]-3-methylbutanoate?
The InChIKey is PYUZYXKNFWOYDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O2/c1-7(2)9(11(16)17-3)15-10-8(6-12)13-4-5-14-10/h4-5,7,9H,1-3H3,(H,14,15).
What are the key properties of methyl 2-[(3-cyanopyrazin-2-yl)amino]-3-methylbutanoate?
methyl 2-[(3-cyanopyrazin-2-yl)amino]-3-methylbutanoate has a molecular weight of 234.26 g/mol, XLogP of 0.96, 4 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]-3-methylbutanoate is sourced from PubChem (CID 62672853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).