methyl 3-[(3-cyano-2,6-dimethyl-4-pyridinyl)amino]propanoate

C12H15N3O2 — CID 81061329

IUPACmethyl 3-[(3-cyano-2,6-dimethyl-4-pyridinyl)amino]propanoate
SMILESCOC(=O)CCNc1cc(C)nc(C)c1C#N
InChIInChI=1S/C12H15N3O2/c1-8-6-11(10(7-13)9(2)15-8)14-5-4-12(16)17-3/h6H,4-5H2,1-3H3,(H,14,15)
InChIKeyMZDJPKRWMHINIU-UHFFFAOYSA-N
MW233.27 g/mol
LogP1.55
Rot. Bonds4

About methyl 3-[(3-cyano-2,6-dimethyl-4-pyridinyl)amino]propanoate

methyl 3-[(3-cyano-2,6-dimethyl-4-pyridinyl)amino]propanoate (PubChem CID 81061329) has the molecular formula C12H15N3O2 and a molecular weight of 233.27 g/mol. Its IUPAC name is methyl 3-[(3-cyano-2,6-dimethyl-4-pyridinyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[(3-cyano-2,6-dimethyl-4-pyridinyl)amino]propanoate
PubChem CID81061329
Molecular FormulaC12H15N3O2
Molecular Weight233.27 g/mol
Exact Mass233.12
IUPAC Namemethyl 3-[(3-cyano-2,6-dimethyl-4-pyridinyl)amino]propanoate
SMILESCOC(=O)CCNc1cc(C)nc(C)c1C#N
InChIInChI=1S/C12H15N3O2/c1-8-6-11(10(7-13)9(2)15-8)14-5-4-12(16)17-3/h6H,4-5H2,1-3H3,(H,14,15)
InChIKeyMZDJPKRWMHINIU-UHFFFAOYSA-N
XLogP1.55
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(3-cyano-2,6-dimethyl-4-pyridinyl)amino]-N,N-diethylpropanamide
CID 81051927
3-[(3-cyano-2,6-dimethyl-4-pyridinyl)amino]-2-methoxypropanoic acid
CID 106108640
methyl 3-[(4-cyano-6-methyl-2-pyridinyl)amino]propanoate
CID 114765934
2,6-dimethyl-4-(3-methylbutylamino)pyridine-3-carbonitrile
CID 81042476
4-(3-ethoxypropylamino)-2,6-dimethylpyridine-3-carbonitrile
CID 81061309
4-[(2-hydroxy-2-methylpropyl)amino]-2,6-dimethylpyridine-3-carbonitrile
CID 81042969
2,6-dimethyl-4-(3-methylbut-2-enylamino)pyridine-3-carbonitrile
CID 103525162
4-[2-(azepan-1-yl)ethylamino]-2,6-dimethylpyridine-3-carbonitrile
CID 81043474
2,6-dimethyl-4-(2-pyridin-4-ylethylamino)pyridine-3-carbonitrile
CID 81060354
4-[3-(cyclopropylamino)propylamino]-2,6-dimethylpyridine-3-carbonitrile
CID 81052089
2,6-dimethyl-4-(2-thiophen-2-ylethylamino)pyridine-3-carbonitrile
CID 81042656
4-(2,2-difluoroethylamino)-2,6-dimethylpyridine-3-carbonitrile
CID 115282671

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3-cyano-2,6-dimethyl-4-pyridinyl)amino]propanoate?
The IUPAC name of methyl 3-[(3-cyano-2,6-dimethyl-4-pyridinyl)amino]propanoate (CID 81061329) is methyl 3-[(3-cyano-2,6-dimethyl-4-pyridinyl)amino]propanoate.
What is the SMILES notation for methyl 3-[(3-cyano-2,6-dimethyl-4-pyridinyl)amino]propanoate?
The canonical SMILES for methyl 3-[(3-cyano-2,6-dimethyl-4-pyridinyl)amino]propanoate is COC(=O)CCNc1cc(C)nc(C)c1C#N.
What is the InChIKey of methyl 3-[(3-cyano-2,6-dimethyl-4-pyridinyl)amino]propanoate?
The InChIKey is MZDJPKRWMHINIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O2/c1-8-6-11(10(7-13)9(2)15-8)14-5-4-12(16)17-3/h6H,4-5H2,1-3H3,(H,14,15).
What are the key properties of methyl 3-[(3-cyano-2,6-dimethyl-4-pyridinyl)amino]propanoate?
methyl 3-[(3-cyano-2,6-dimethyl-4-pyridinyl)amino]propanoate has a molecular weight of 233.27 g/mol, XLogP of 1.55, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3-cyano-2,6-dimethyl-4-pyridinyl)amino]propanoate is sourced from PubChem (CID 81061329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).