methyl 2-[(6-cyano-2-pyridinyl)amino]-4-methylpentanoate

C13H17N3O2 — CID 64588746

IUPACmethyl 2-[(6-cyano-2-pyridinyl)amino]-4-methylpentanoate
SMILESCOC(=O)C(CC(C)C)Nc1cccc(C#N)n1
InChIInChI=1S/C13H17N3O2/c1-9(2)7-11(13(17)18-3)16-12-6-4-5-10(8-14)15-12/h4-6,9,11H,7H2,1-3H3,(H,15,16)
InChIKeyKROYGUBOQBZBPN-UHFFFAOYSA-N
MW247.30 g/mol
LogP1.95
Rot. Bonds5

About methyl 2-[(6-cyano-2-pyridinyl)amino]-4-methylpentanoate

methyl 2-[(6-cyano-2-pyridinyl)amino]-4-methylpentanoate (PubChem CID 64588746) has the molecular formula C13H17N3O2 and a molecular weight of 247.30 g/mol. Its IUPAC name is methyl 2-[(6-cyano-2-pyridinyl)amino]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl 2-[(6-cyano-2-pyridinyl)amino]-4-methylpentanoate
PubChem CID64588746
Molecular FormulaC13H17N3O2
Molecular Weight247.30 g/mol
Exact Mass247.13
IUPAC Namemethyl 2-[(6-cyano-2-pyridinyl)amino]-4-methylpentanoate
SMILESCOC(=O)C(CC(C)C)Nc1cccc(C#N)n1
InChIInChI=1S/C13H17N3O2/c1-9(2)7-11(13(17)18-3)16-12-6-4-5-10(8-14)15-12/h4-6,9,11H,7H2,1-3H3,(H,15,16)
InChIKeyKROYGUBOQBZBPN-UHFFFAOYSA-N
XLogP1.95
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 2-[(6-cyano-2-pyridinyl)amino]-4-methylpentanoate 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 methyl 2-[(6-cyano-2-pyridinyl)amino]-4-methylpentanoate?
The IUPAC name of methyl 2-[(6-cyano-2-pyridinyl)amino]-4-methylpentanoate (CID 64588746) is methyl 2-[(6-cyano-2-pyridinyl)amino]-4-methylpentanoate.
What is the SMILES notation for methyl 2-[(6-cyano-2-pyridinyl)amino]-4-methylpentanoate?
The canonical SMILES for methyl 2-[(6-cyano-2-pyridinyl)amino]-4-methylpentanoate is COC(=O)C(CC(C)C)Nc1cccc(C#N)n1.
What is the InChIKey of methyl 2-[(6-cyano-2-pyridinyl)amino]-4-methylpentanoate?
The InChIKey is KROYGUBOQBZBPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2/c1-9(2)7-11(13(17)18-3)16-12-6-4-5-10(8-14)15-12/h4-6,9,11H,7H2,1-3H3,(H,15,16).
What are the key properties of methyl 2-[(6-cyano-2-pyridinyl)amino]-4-methylpentanoate?
methyl 2-[(6-cyano-2-pyridinyl)amino]-4-methylpentanoate has a molecular weight of 247.30 g/mol, XLogP of 1.95, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(6-cyano-2-pyridinyl)amino]-4-methylpentanoate is sourced from PubChem (CID 64588746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).