2-[(3-cyano-4,6-dimethyl-2-pyridinyl)amino]-1-methylcyclohexane-1-carboxylic acid

C16H21N3O2 — CID 83209752

IUPAC2-[(3-cyano-4,6-dimethyl-2-pyridinyl)amino]-1-methylcyclohexane-1-carboxylic acid
SMILESCc1cc(C)c(C#N)c(NC2CCCCC2(C)C(=O)O)n1
InChIInChI=1S/C16H21N3O2/c1-10-8-11(2)18-14(12(10)9-17)19-13-6-4-5-7-16(13,3)15(20)21/h8,13H,4-7H2,1-3H3,(H,18,19)(H,20,21)
InChIKeyQIEWFMPKRFUEJQ-UHFFFAOYSA-N
MW287.36 g/mol
LogP3.02
Rot. Bonds3

About 2-[(3-cyano-4,6-dimethyl-2-pyridinyl)amino]-1-methylcyclohexane-1-carboxylic acid

2-[(3-cyano-4,6-dimethyl-2-pyridinyl)amino]-1-methylcyclohexane-1-carboxylic acid (PubChem CID 83209752) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is 2-[(3-cyano-4,6-dimethyl-2-pyridinyl)amino]-1-methylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-[(3-cyano-4,6-dimethyl-2-pyridinyl)amino]-1-methylcyclohexane-1-carboxylic acid
PubChem CID83209752
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Name2-[(3-cyano-4,6-dimethyl-2-pyridinyl)amino]-1-methylcyclohexane-1-carboxylic acid
SMILESCc1cc(C)c(C#N)c(NC2CCCCC2(C)C(=O)O)n1
InChIInChI=1S/C16H21N3O2/c1-10-8-11(2)18-14(12(10)9-17)19-13-6-4-5-7-16(13,3)15(20)21/h8,13H,4-7H2,1-3H3,(H,18,19)(H,20,21)
InChIKeyQIEWFMPKRFUEJQ-UHFFFAOYSA-N
XLogP3.02
TPSA86.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-cyano-4,6-dimethyl-2-pyridinyl)amino]-1-methylcyclohexane-1-carboxylic acid?
The IUPAC name of 2-[(3-cyano-4,6-dimethyl-2-pyridinyl)amino]-1-methylcyclohexane-1-carboxylic acid (CID 83209752) is 2-[(3-cyano-4,6-dimethyl-2-pyridinyl)amino]-1-methylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-[(3-cyano-4,6-dimethyl-2-pyridinyl)amino]-1-methylcyclohexane-1-carboxylic acid?
The canonical SMILES for 2-[(3-cyano-4,6-dimethyl-2-pyridinyl)amino]-1-methylcyclohexane-1-carboxylic acid is Cc1cc(C)c(C#N)c(NC2CCCCC2(C)C(=O)O)n1.
What is the InChIKey of 2-[(3-cyano-4,6-dimethyl-2-pyridinyl)amino]-1-methylcyclohexane-1-carboxylic acid?
The InChIKey is QIEWFMPKRFUEJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-10-8-11(2)18-14(12(10)9-17)19-13-6-4-5-7-16(13,3)15(20)21/h8,13H,4-7H2,1-3H3,(H,18,19)(H,20,21).
What are the key properties of 2-[(3-cyano-4,6-dimethyl-2-pyridinyl)amino]-1-methylcyclohexane-1-carboxylic acid?
2-[(3-cyano-4,6-dimethyl-2-pyridinyl)amino]-1-methylcyclohexane-1-carboxylic acid has a molecular weight of 287.36 g/mol, XLogP of 3.02, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-cyano-4,6-dimethyl-2-pyridinyl)amino]-1-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 83209752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).