3-[(3-cyano-2,6-dimethyl-4-pyridinyl)amino]-2-methoxypropanoic acid

C12H15N3O3 — CID 106108640

IUPAC3-[(3-cyano-2,6-dimethyl-4-pyridinyl)amino]-2-methoxypropanoic acid
SMILESCOC(CNc1cc(C)nc(C)c1C#N)C(=O)O
InChIInChI=1S/C12H15N3O3/c1-7-4-10(9(5-13)8(2)15-7)14-6-11(18-3)12(16)17/h4,11H,6H2,1-3H3,(H,14,15)(H,16,17)
InChIKeyUMQJZHWWQUMOOB-UHFFFAOYSA-N
MW249.27 g/mol
LogP1.08
Rot. Bonds5

About 3-[(3-cyano-2,6-dimethyl-4-pyridinyl)amino]-2-methoxypropanoic acid

3-[(3-cyano-2,6-dimethyl-4-pyridinyl)amino]-2-methoxypropanoic acid (PubChem CID 106108640) has the molecular formula C12H15N3O3 and a molecular weight of 249.27 g/mol. Its IUPAC name is 3-[(3-cyano-2,6-dimethyl-4-pyridinyl)amino]-2-methoxypropanoic acid.

Molecular Properties

Compound Name3-[(3-cyano-2,6-dimethyl-4-pyridinyl)amino]-2-methoxypropanoic acid
PubChem CID106108640
Molecular FormulaC12H15N3O3
Molecular Weight249.27 g/mol
Exact Mass249.11
IUPAC Name3-[(3-cyano-2,6-dimethyl-4-pyridinyl)amino]-2-methoxypropanoic acid
SMILESCOC(CNc1cc(C)nc(C)c1C#N)C(=O)O
InChIInChI=1S/C12H15N3O3/c1-7-4-10(9(5-13)8(2)15-7)14-6-11(18-3)12(16)17/h4,11H,6H2,1-3H3,(H,14,15)(H,16,17)
InChIKeyUMQJZHWWQUMOOB-UHFFFAOYSA-N
XLogP1.08
TPSA95.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(3-cyano-4,6-dimethyl-2-pyridinyl)amino]-2-methoxypropanoic acid
CID 106108432
3-[(4-cyano-6-methylpyrimidin-2-yl)amino]-2-methoxypropanoic acid
CID 106108557
4-(2,2-difluoroethylamino)-2,6-dimethylpyridine-3-carbonitrile
CID 115282671
methyl 3-[(3-cyano-2,6-dimethyl-4-pyridinyl)amino]propanoate
CID 81061329
3-[(4,6-dimethylpyrimidin-2-yl)amino]-2-methoxypropanoic acid
CID 106108618
3-[(3-cyano-4-methyl-2-pyridinyl)amino]-2-methoxypropanoic acid
CID 106108497
4-[(2-hydroxy-2-methylpropyl)amino]-2,6-dimethylpyridine-3-carbonitrile
CID 81042969
5-[[(3-cyano-2,6-dimethyl-4-pyridinyl)amino]methyl]furan-2-carboxylic acid
CID 81060334
4-[[2-(dimethylamino)-4-methylpentyl]amino]-2,6-dimethylpyridine-3-carbonitrile
CID 133396629
2,6-dimethyl-4-(3-methylbutylamino)pyridine-3-carbonitrile
CID 81042476
2,6-dimethyl-4-(3-methylbut-2-enylamino)pyridine-3-carbonitrile
CID 103525162
3-[(3-cyano-2,6-dimethyl-4-pyridinyl)amino]-N,N-diethylpropanamide
CID 81051927

Frequently Asked Questions

What is the IUPAC name of 3-[(3-cyano-2,6-dimethyl-4-pyridinyl)amino]-2-methoxypropanoic acid?
The IUPAC name of 3-[(3-cyano-2,6-dimethyl-4-pyridinyl)amino]-2-methoxypropanoic acid (CID 106108640) is 3-[(3-cyano-2,6-dimethyl-4-pyridinyl)amino]-2-methoxypropanoic acid.
What is the SMILES notation for 3-[(3-cyano-2,6-dimethyl-4-pyridinyl)amino]-2-methoxypropanoic acid?
The canonical SMILES for 3-[(3-cyano-2,6-dimethyl-4-pyridinyl)amino]-2-methoxypropanoic acid is COC(CNc1cc(C)nc(C)c1C#N)C(=O)O.
What is the InChIKey of 3-[(3-cyano-2,6-dimethyl-4-pyridinyl)amino]-2-methoxypropanoic acid?
The InChIKey is UMQJZHWWQUMOOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O3/c1-7-4-10(9(5-13)8(2)15-7)14-6-11(18-3)12(16)17/h4,11H,6H2,1-3H3,(H,14,15)(H,16,17).
What are the key properties of 3-[(3-cyano-2,6-dimethyl-4-pyridinyl)amino]-2-methoxypropanoic acid?
3-[(3-cyano-2,6-dimethyl-4-pyridinyl)amino]-2-methoxypropanoic acid has a molecular weight of 249.27 g/mol, XLogP of 1.08, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-cyano-2,6-dimethyl-4-pyridinyl)amino]-2-methoxypropanoic acid is sourced from PubChem (CID 106108640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).