2-[(3-cyanopyrazin-2-yl)amino]-3-methylbutanoic acid

C10H12N4O2 — CID 62672854

IUPAC2-[(3-cyanopyrazin-2-yl)amino]-3-methylbutanoic acid
SMILESCC(C)C(Nc1nccnc1C#N)C(=O)O
InChIInChI=1S/C10H12N4O2/c1-6(2)8(10(15)16)14-9-7(5-11)12-3-4-13-9/h3-4,6,8H,1-2H3,(H,13,14)(H,15,16)
InChIKeyNKIAQLHTWOSMRL-UHFFFAOYSA-N
MW220.23 g/mol
LogP0.87
Rot. Bonds4

About 2-[(3-cyanopyrazin-2-yl)amino]-3-methylbutanoic acid

2-[(3-cyanopyrazin-2-yl)amino]-3-methylbutanoic acid (PubChem CID 62672854) has the molecular formula C10H12N4O2 and a molecular weight of 220.23 g/mol. Its IUPAC name is 2-[(3-cyanopyrazin-2-yl)amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[(3-cyanopyrazin-2-yl)amino]-3-methylbutanoic acid
PubChem CID62672854
Molecular FormulaC10H12N4O2
Molecular Weight220.23 g/mol
Exact Mass220.10
IUPAC Name2-[(3-cyanopyrazin-2-yl)amino]-3-methylbutanoic acid
SMILESCC(C)C(Nc1nccnc1C#N)C(=O)O
InChIInChI=1S/C10H12N4O2/c1-6(2)8(10(15)16)14-9-7(5-11)12-3-4-13-9/h3-4,6,8H,1-2H3,(H,13,14)(H,15,16)
InChIKeyNKIAQLHTWOSMRL-UHFFFAOYSA-N
XLogP0.87
TPSA98.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.23
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-cyanopyrazin-2-yl)amino]-3-methylbutanoic acid?
The IUPAC name of 2-[(3-cyanopyrazin-2-yl)amino]-3-methylbutanoic acid (CID 62672854) is 2-[(3-cyanopyrazin-2-yl)amino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[(3-cyanopyrazin-2-yl)amino]-3-methylbutanoic acid?
The canonical SMILES for 2-[(3-cyanopyrazin-2-yl)amino]-3-methylbutanoic acid is CC(C)C(Nc1nccnc1C#N)C(=O)O.
What is the InChIKey of 2-[(3-cyanopyrazin-2-yl)amino]-3-methylbutanoic acid?
The InChIKey is NKIAQLHTWOSMRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N4O2/c1-6(2)8(10(15)16)14-9-7(5-11)12-3-4-13-9/h3-4,6,8H,1-2H3,(H,13,14)(H,15,16).
What are the key properties of 2-[(3-cyanopyrazin-2-yl)amino]-3-methylbutanoic acid?
2-[(3-cyanopyrazin-2-yl)amino]-3-methylbutanoic acid has a molecular weight of 220.23 g/mol, XLogP of 0.87, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-cyanopyrazin-2-yl)amino]-3-methylbutanoic acid is sourced from PubChem (CID 62672854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).