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

C12H15N3O3 — CID 106108432

IUPAC3-[(3-cyano-4,6-dimethyl-2-pyridinyl)amino]-2-methoxypropanoic acid
SMILESCOC(CNc1nc(C)cc(C)c1C#N)C(=O)O
InChIInChI=1S/C12H15N3O3/c1-7-4-8(2)15-11(9(7)5-13)14-6-10(18-3)12(16)17/h4,10H,6H2,1-3H3,(H,14,15)(H,16,17)
InChIKeyYDDFBMUFLFIGOV-UHFFFAOYSA-N
MW249.27 g/mol
LogP1.08
Rot. Bonds5

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

3-[(3-cyano-4,6-dimethyl-2-pyridinyl)amino]-2-methoxypropanoic acid (PubChem CID 106108432) has the molecular formula C12H15N3O3 and a molecular weight of 249.27 g/mol. Its IUPAC name is 3-[(3-cyano-4,6-dimethyl-2-pyridinyl)amino]-2-methoxypropanoic acid.

Molecular Properties

Compound Name3-[(3-cyano-4,6-dimethyl-2-pyridinyl)amino]-2-methoxypropanoic acid
PubChem CID106108432
Molecular FormulaC12H15N3O3
Molecular Weight249.27 g/mol
Exact Mass249.11
IUPAC Name3-[(3-cyano-4,6-dimethyl-2-pyridinyl)amino]-2-methoxypropanoic acid
SMILESCOC(CNc1nc(C)cc(C)c1C#N)C(=O)O
InChIInChI=1S/C12H15N3O3/c1-7-4-8(2)15-11(9(7)5-13)14-6-10(18-3)12(16)17/h4,10H,6H2,1-3H3,(H,14,15)(H,16,17)
InChIKeyYDDFBMUFLFIGOV-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-2,6-dimethyl-4-pyridinyl)amino]-2-methoxypropanoic acid
CID 106108640
3-[(3-cyano-4-methyl-2-pyridinyl)amino]-2-methoxypropanoic acid
CID 106108497
3-[(4-cyano-6-methylpyrimidin-2-yl)amino]-2-methoxypropanoic acid
CID 106108557
3-[[(3-cyano-4,6-dimethyl-2-pyridinyl)amino]methyl]pentanoic acid
CID 81065386
3-[(4,6-dimethylpyrimidin-2-yl)amino]-2-methoxypropanoic acid
CID 106108618
2-(2,3-dihydroxypropylamino)-4,6-dimethylpyridine-3-carbonitrile
CID 66177763
4,6-dimethyl-2-[(3-methyl-2-propan-2-ylbutyl)amino]pyridine-3-carbonitrile
CID 102906163
4,6-dimethyl-2-(2,3,3-trimethylbutylamino)pyridine-3-carbonitrile
CID 78966758
N-tert-butyl-2-[(3-cyano-4,6-dimethyl-2-pyridinyl)amino]acetamide
CID 78911718
1-[[(3-cyano-4,6-dimethyl-2-pyridinyl)amino]methyl]cyclobutane-1-carboxylic acid
CID 113311074
2-methoxy-3-[(3-methylpyrazin-2-yl)amino]propanoic acid
CID 106108396
2-[(3-cyano-4,6-dimethyl-2-pyridinyl)amino]-N-ethylpropanamide
CID 60658746

Frequently Asked Questions

What is the IUPAC name of 3-[(3-cyano-4,6-dimethyl-2-pyridinyl)amino]-2-methoxypropanoic acid?
The IUPAC name of 3-[(3-cyano-4,6-dimethyl-2-pyridinyl)amino]-2-methoxypropanoic acid (CID 106108432) is 3-[(3-cyano-4,6-dimethyl-2-pyridinyl)amino]-2-methoxypropanoic acid.
What is the SMILES notation for 3-[(3-cyano-4,6-dimethyl-2-pyridinyl)amino]-2-methoxypropanoic acid?
The canonical SMILES for 3-[(3-cyano-4,6-dimethyl-2-pyridinyl)amino]-2-methoxypropanoic acid is COC(CNc1nc(C)cc(C)c1C#N)C(=O)O.
What is the InChIKey of 3-[(3-cyano-4,6-dimethyl-2-pyridinyl)amino]-2-methoxypropanoic acid?
The InChIKey is YDDFBMUFLFIGOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O3/c1-7-4-8(2)15-11(9(7)5-13)14-6-10(18-3)12(16)17/h4,10H,6H2,1-3H3,(H,14,15)(H,16,17).
What are the key properties of 3-[(3-cyano-4,6-dimethyl-2-pyridinyl)amino]-2-methoxypropanoic acid?
3-[(3-cyano-4,6-dimethyl-2-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-4,6-dimethyl-2-pyridinyl)amino]-2-methoxypropanoic acid is sourced from PubChem (CID 106108432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).