2-[(4-cyano-5,6-dimethylpyridazin-3-yl)amino]-2-methylbutanoic acid

C12H16N4O2 — CID 80508730

IUPAC2-[(4-cyano-5,6-dimethylpyridazin-3-yl)amino]-2-methylbutanoic acid
SMILESCCC(C)(Nc1nnc(C)c(C)c1C#N)C(=O)O
InChIInChI=1S/C12H16N4O2/c1-5-12(4,11(17)18)14-10-9(6-13)7(2)8(3)15-16-10/h5H2,1-4H3,(H,14,16)(H,17,18)
InChIKeyGWVBCLSUBLNJCV-UHFFFAOYSA-N
MW248.29 g/mol
LogP1.63
Rot. Bonds4

About 2-[(4-cyano-5,6-dimethylpyridazin-3-yl)amino]-2-methylbutanoic acid

2-[(4-cyano-5,6-dimethylpyridazin-3-yl)amino]-2-methylbutanoic acid (PubChem CID 80508730) has the molecular formula C12H16N4O2 and a molecular weight of 248.29 g/mol. Its IUPAC name is 2-[(4-cyano-5,6-dimethylpyridazin-3-yl)amino]-2-methylbutanoic acid.

Molecular Properties

Compound Name2-[(4-cyano-5,6-dimethylpyridazin-3-yl)amino]-2-methylbutanoic acid
PubChem CID80508730
Molecular FormulaC12H16N4O2
Molecular Weight248.29 g/mol
Exact Mass248.13
IUPAC Name2-[(4-cyano-5,6-dimethylpyridazin-3-yl)amino]-2-methylbutanoic acid
SMILESCCC(C)(Nc1nnc(C)c(C)c1C#N)C(=O)O
InChIInChI=1S/C12H16N4O2/c1-5-12(4,11(17)18)14-10-9(6-13)7(2)8(3)15-16-10/h5H2,1-4H3,(H,14,16)(H,17,18)
InChIKeyGWVBCLSUBLNJCV-UHFFFAOYSA-N
XLogP1.63
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 ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[(4-cyano-5,6-dimethylpyridazin-3-yl)amino]-2-methylbutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(4-cyano-5,6-dimethylpyridazin-3-yl)amino]-2-methylbutanoic acid?
The IUPAC name of 2-[(4-cyano-5,6-dimethylpyridazin-3-yl)amino]-2-methylbutanoic acid (CID 80508730) is 2-[(4-cyano-5,6-dimethylpyridazin-3-yl)amino]-2-methylbutanoic acid.
What is the SMILES notation for 2-[(4-cyano-5,6-dimethylpyridazin-3-yl)amino]-2-methylbutanoic acid?
The canonical SMILES for 2-[(4-cyano-5,6-dimethylpyridazin-3-yl)amino]-2-methylbutanoic acid is CCC(C)(Nc1nnc(C)c(C)c1C#N)C(=O)O.
What is the InChIKey of 2-[(4-cyano-5,6-dimethylpyridazin-3-yl)amino]-2-methylbutanoic acid?
The InChIKey is GWVBCLSUBLNJCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O2/c1-5-12(4,11(17)18)14-10-9(6-13)7(2)8(3)15-16-10/h5H2,1-4H3,(H,14,16)(H,17,18).
What are the key properties of 2-[(4-cyano-5,6-dimethylpyridazin-3-yl)amino]-2-methylbutanoic acid?
2-[(4-cyano-5,6-dimethylpyridazin-3-yl)amino]-2-methylbutanoic acid has a molecular weight of 248.29 g/mol, XLogP of 1.63, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-cyano-5,6-dimethylpyridazin-3-yl)amino]-2-methylbutanoic acid is sourced from PubChem (CID 80508730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).