2-[(3-cyano-4-methyl-2-pyridinyl)amino]-1-methylcyclohexane-1-carboxylic acid

C15H19N3O2 — CID 83214067

IUPAC2-[(3-cyano-4-methyl-2-pyridinyl)amino]-1-methylcyclohexane-1-carboxylic acid
SMILESCc1ccnc(NC2CCCCC2(C)C(=O)O)c1C#N
InChIInChI=1S/C15H19N3O2/c1-10-6-8-17-13(11(10)9-16)18-12-5-3-4-7-15(12,2)14(19)20/h6,8,12H,3-5,7H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyLJHLNEDFJKJCFO-UHFFFAOYSA-N
MW273.34 g/mol
LogP2.71
Rot. Bonds3

About 2-[(3-cyano-4-methyl-2-pyridinyl)amino]-1-methylcyclohexane-1-carboxylic acid

2-[(3-cyano-4-methyl-2-pyridinyl)amino]-1-methylcyclohexane-1-carboxylic acid (PubChem CID 83214067) has the molecular formula C15H19N3O2 and a molecular weight of 273.34 g/mol. Its IUPAC name is 2-[(3-cyano-4-methyl-2-pyridinyl)amino]-1-methylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-[(3-cyano-4-methyl-2-pyridinyl)amino]-1-methylcyclohexane-1-carboxylic acid
PubChem CID83214067
Molecular FormulaC15H19N3O2
Molecular Weight273.34 g/mol
Exact Mass273.15
IUPAC Name2-[(3-cyano-4-methyl-2-pyridinyl)amino]-1-methylcyclohexane-1-carboxylic acid
SMILESCc1ccnc(NC2CCCCC2(C)C(=O)O)c1C#N
InChIInChI=1S/C15H19N3O2/c1-10-6-8-17-13(11(10)9-16)18-12-5-3-4-7-15(12,2)14(19)20/h6,8,12H,3-5,7H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyLJHLNEDFJKJCFO-UHFFFAOYSA-N
XLogP2.71
TPSA86.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.34
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-cyano-4-methyl-2-pyridinyl)amino]-1-methylcyclohexane-1-carboxylic acid?
The IUPAC name of 2-[(3-cyano-4-methyl-2-pyridinyl)amino]-1-methylcyclohexane-1-carboxylic acid (CID 83214067) is 2-[(3-cyano-4-methyl-2-pyridinyl)amino]-1-methylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-[(3-cyano-4-methyl-2-pyridinyl)amino]-1-methylcyclohexane-1-carboxylic acid?
The canonical SMILES for 2-[(3-cyano-4-methyl-2-pyridinyl)amino]-1-methylcyclohexane-1-carboxylic acid is Cc1ccnc(NC2CCCCC2(C)C(=O)O)c1C#N.
What is the InChIKey of 2-[(3-cyano-4-methyl-2-pyridinyl)amino]-1-methylcyclohexane-1-carboxylic acid?
The InChIKey is LJHLNEDFJKJCFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2/c1-10-6-8-17-13(11(10)9-16)18-12-5-3-4-7-15(12,2)14(19)20/h6,8,12H,3-5,7H2,1-2H3,(H,17,18)(H,19,20).
What are the key properties of 2-[(3-cyano-4-methyl-2-pyridinyl)amino]-1-methylcyclohexane-1-carboxylic acid?
2-[(3-cyano-4-methyl-2-pyridinyl)amino]-1-methylcyclohexane-1-carboxylic acid has a molecular weight of 273.34 g/mol, XLogP of 2.71, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-cyano-4-methyl-2-pyridinyl)amino]-1-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 83214067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).