3-[(2-cyano-4-pyridinyl)amino]-2,2,3-trimethylbutanoic acid

C13H17N3O2 — CID 65265896

IUPAC3-[(2-cyano-4-pyridinyl)amino]-2,2,3-trimethylbutanoic acid
SMILESCC(C)(Nc1ccnc(C#N)c1)C(C)(C)C(=O)O
InChIInChI=1S/C13H17N3O2/c1-12(2,11(17)18)13(3,4)16-9-5-6-15-10(7-9)8-14/h5-7H,1-4H3,(H,15,16)(H,17,18)
InChIKeyYUBJHAYSGZIPEC-UHFFFAOYSA-N
MW247.30 g/mol
LogP2.25
Rot. Bonds4

About 3-[(2-cyano-4-pyridinyl)amino]-2,2,3-trimethylbutanoic acid

3-[(2-cyano-4-pyridinyl)amino]-2,2,3-trimethylbutanoic acid (PubChem CID 65265896) has the molecular formula C13H17N3O2 and a molecular weight of 247.30 g/mol. Its IUPAC name is 3-[(2-cyano-4-pyridinyl)amino]-2,2,3-trimethylbutanoic acid.

Molecular Properties

Compound Name3-[(2-cyano-4-pyridinyl)amino]-2,2,3-trimethylbutanoic acid
PubChem CID65265896
Molecular FormulaC13H17N3O2
Molecular Weight247.30 g/mol
Exact Mass247.13
IUPAC Name3-[(2-cyano-4-pyridinyl)amino]-2,2,3-trimethylbutanoic acid
SMILESCC(C)(Nc1ccnc(C#N)c1)C(C)(C)C(=O)O
InChIInChI=1S/C13H17N3O2/c1-12(2,11(17)18)13(3,4)16-9-5-6-15-10(7-9)8-14/h5-7H,1-4H3,(H,15,16)(H,17,18)
InChIKeyYUBJHAYSGZIPEC-UHFFFAOYSA-N
XLogP2.25
TPSA86.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(5-cyanopyrazin-2-yl)amino]-2,2,3-trimethylbutanoic acid
CID 65265948
4-(methylamino)pyridine-2-carbonitrile
CID 45079907
2-[(2-cyano-4-pyridinyl)amino]acetamide
CID 62924991
4-[2-[(2-cyano-4-pyridinyl)amino]ethyl]benzoic acid
CID 62924635
3-[(2-cyano-4-pyridinyl)amino]butanoic acid
CID 62926548
1-[(2-cyano-4-pyridinyl)amino]cyclopentane-1-carboxylic acid
CID 55155310
2-[(2-cyano-4-pyridinyl)amino]-N-ethylacetamide
CID 55210692
4-(4-tert-butylanilino)pyridine-2-carbonitrile
CID 62926534
2-[(2-cyano-4-pyridinyl)amino]propanamide
CID 62926737
3-[(4-cyanopyridazin-3-yl)amino]-2,2,3-trimethylbutanoic acid
CID 80508494
4-hydrazinylpyridine-2-carbonitrile
CID 62925156
2-(2-cyano-4-pyridinyl)propanoic acid
CID 22939335

Frequently Asked Questions

What is the IUPAC name of 3-[(2-cyano-4-pyridinyl)amino]-2,2,3-trimethylbutanoic acid?
The IUPAC name of 3-[(2-cyano-4-pyridinyl)amino]-2,2,3-trimethylbutanoic acid (CID 65265896) is 3-[(2-cyano-4-pyridinyl)amino]-2,2,3-trimethylbutanoic acid.
What is the SMILES notation for 3-[(2-cyano-4-pyridinyl)amino]-2,2,3-trimethylbutanoic acid?
The canonical SMILES for 3-[(2-cyano-4-pyridinyl)amino]-2,2,3-trimethylbutanoic acid is CC(C)(Nc1ccnc(C#N)c1)C(C)(C)C(=O)O.
What is the InChIKey of 3-[(2-cyano-4-pyridinyl)amino]-2,2,3-trimethylbutanoic acid?
The InChIKey is YUBJHAYSGZIPEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2/c1-12(2,11(17)18)13(3,4)16-9-5-6-15-10(7-9)8-14/h5-7H,1-4H3,(H,15,16)(H,17,18).
What are the key properties of 3-[(2-cyano-4-pyridinyl)amino]-2,2,3-trimethylbutanoic acid?
3-[(2-cyano-4-pyridinyl)amino]-2,2,3-trimethylbutanoic acid has a molecular weight of 247.30 g/mol, XLogP of 2.25, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-cyano-4-pyridinyl)amino]-2,2,3-trimethylbutanoic acid is sourced from PubChem (CID 65265896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).