3-[(5-cyanopyrazin-2-yl)amino]-2,2,3-trimethylbutanoic acid

C12H16N4O2 — CID 65265948

IUPAC3-[(5-cyanopyrazin-2-yl)amino]-2,2,3-trimethylbutanoic acid
SMILESCC(C)(Nc1cnc(C#N)cn1)C(C)(C)C(=O)O
InChIInChI=1S/C12H16N4O2/c1-11(2,10(17)18)12(3,4)16-9-7-14-8(5-13)6-15-9/h6-7H,1-4H3,(H,15,16)(H,17,18)
InChIKeyLOPJWALMTQIEOX-UHFFFAOYSA-N
MW248.29 g/mol
LogP1.65
Rot. Bonds4

About 3-[(5-cyanopyrazin-2-yl)amino]-2,2,3-trimethylbutanoic acid

3-[(5-cyanopyrazin-2-yl)amino]-2,2,3-trimethylbutanoic acid (PubChem CID 65265948) has the molecular formula C12H16N4O2 and a molecular weight of 248.29 g/mol. Its IUPAC name is 3-[(5-cyanopyrazin-2-yl)amino]-2,2,3-trimethylbutanoic acid.

Molecular Properties

Compound Name3-[(5-cyanopyrazin-2-yl)amino]-2,2,3-trimethylbutanoic acid
PubChem CID65265948
Molecular FormulaC12H16N4O2
Molecular Weight248.29 g/mol
Exact Mass248.13
IUPAC Name3-[(5-cyanopyrazin-2-yl)amino]-2,2,3-trimethylbutanoic acid
SMILESCC(C)(Nc1cnc(C#N)cn1)C(C)(C)C(=O)O
InChIInChI=1S/C12H16N4O2/c1-11(2,10(17)18)12(3,4)16-9-7-14-8(5-13)6-15-9/h6-7H,1-4H3,(H,15,16)(H,17,18)
InChIKeyLOPJWALMTQIEOX-UHFFFAOYSA-N
XLogP1.65
TPSA98.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.29
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(2-cyano-4-pyridinyl)amino]-2,2,3-trimethylbutanoic acid
CID 65265896
5-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]pyrazine-2-carbonitrile
CID 107849281
5-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]pyrazine-2-carbonitrile
CID 107865811
2-[[(5-cyanopyrazin-2-yl)amino]methyl]butanoic acid
CID 65226638
1-[(5-cyanopyrazin-2-yl)amino]cyclobutane-1-carboxylic acid
CID 81164784
4-[(5-cyanopyrazin-2-yl)amino]oxane-4-carboxylic acid
CID 115292176
2,2,3-trimethyl-3-[(5-methylpyrimidin-2-yl)amino]butanoic acid
CID 65265850
3-[(5-cyano-3-nitro-2-pyridinyl)amino]-2,2,3-trimethylbutanoic acid
CID 103469988
3-[(4-cyanopyridazin-3-yl)amino]-2,2,3-trimethylbutanoic acid
CID 80508494
3-[[2-(dimethylamino)pyrimidin-4-yl]amino]-2,2,3-trimethylbutanoic acid
CID 65266280
3-[(5-cyanopyridine-2-carbonyl)amino]-2,2,3-trimethylbutanoic acid
CID 65261170
5-[(2-ethoxy-2-methylpropyl)amino]pyrazine-2-carbonitrile
CID 114942435

Frequently Asked Questions

What is the IUPAC name of 3-[(5-cyanopyrazin-2-yl)amino]-2,2,3-trimethylbutanoic acid?
The IUPAC name of 3-[(5-cyanopyrazin-2-yl)amino]-2,2,3-trimethylbutanoic acid (CID 65265948) is 3-[(5-cyanopyrazin-2-yl)amino]-2,2,3-trimethylbutanoic acid.
What is the SMILES notation for 3-[(5-cyanopyrazin-2-yl)amino]-2,2,3-trimethylbutanoic acid?
The canonical SMILES for 3-[(5-cyanopyrazin-2-yl)amino]-2,2,3-trimethylbutanoic acid is CC(C)(Nc1cnc(C#N)cn1)C(C)(C)C(=O)O.
What is the InChIKey of 3-[(5-cyanopyrazin-2-yl)amino]-2,2,3-trimethylbutanoic acid?
The InChIKey is LOPJWALMTQIEOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O2/c1-11(2,10(17)18)12(3,4)16-9-7-14-8(5-13)6-15-9/h6-7H,1-4H3,(H,15,16)(H,17,18).
What are the key properties of 3-[(5-cyanopyrazin-2-yl)amino]-2,2,3-trimethylbutanoic acid?
3-[(5-cyanopyrazin-2-yl)amino]-2,2,3-trimethylbutanoic acid has a molecular weight of 248.29 g/mol, XLogP of 1.65, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-cyanopyrazin-2-yl)amino]-2,2,3-trimethylbutanoic acid is sourced from PubChem (CID 65265948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).