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Database / Pharmaceutical impurity

Pharmaceutical impurity

N-(2,6-Dimethylphenyl)pyridine-2-carboxamide

N-(2,6-Dimethylphenyl)pyridine-2-carboxamide is listed in the pharmaceutical impurity collection under CAS 39627-98-0. Its represented structure has formula C14H14N2O and a calculated molecular weight of 226.28 g/mol.

2D chemical structure

N H O N

Chemical identity

Catalog name
N-(2,6-Dimethylphenyl)pyridine-2-carboxamide
Common name
Not available
Chemical name
N-(2,6-dimethylphenyl)pyridine-2-carboxamide
CAS
39627-98-0
SMILES
Cc1cccc(C)c1NC(=O)c1ccccn1
InChI
InChI=1S/C14H14N2O/c1-10-6-5-7-11(2)13(10)16-14(17)12-8-3-4-9-15-12/h3-9H,1-2H3,(H,16,17)
InChIKey
SHZDEASIMRREIQ-UHFFFAOYSA-N
Associated API
Matrix - API Family Mepivacaine Hydrochloride; Bupivacaine Hydrochloride | Bupivacaine Hydrochloride; Mepivacaine Hydrochloride

Record ID: Aaa25f93b7c57

Computed properties

C14H14N2O Molecular formula
226.279 g/molMolecular weight
226.1106 DaMonoisotopic exact mass
41.99 ŲTopological polar surface area
2.9507 Calculated LogP (Wildman–Crippen)
68.1062 cm³/molMolar refractivity (Wildman–Crippen)
2 countHydrogen-bond acceptors
1 countHydrogen-bond donors

Descriptors are calculated from the displayed SMILES. Calculated LogP is not a measured partition coefficient or a pH-specific LogD.

Molecular descriptor profile

Descriptor radar

Mol. weight LogP TPSA HBA HBD Rotatable 25 50 75 100

Structural feature counts

0 1 2 Count H-bond acceptors H-bond donors Rotatable bonds Rings Aromatic rings Stereo centers

Element composition

C H N O 0 3 6 9 12 Number of atoms

Radar scale: 0–100 percentile within 25,771 distinct represented structures in this release, using the midpoint rank for ties. Larger values indicate a higher descriptor rank, not greater safety or toxicity. Element counts include hydrogen and combine isotopes under each element.

Radar values and percentile reference
DescriptorValuePercentile
Molecular weight226.27924.24
Calculated LogP (Wildman–Crippen)2.950760.86
Topological polar surface area41.9923.86
Hydrogen-bond acceptors215.92
Hydrogen-bond donors138.08
Rotatable bonds (strict)224.16

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC14H14N2Odimensionless
Molecular weight226.279g/mol
Monoisotopic exact mass226.1106Da
Topological polar surface area41.99Ų
Calculated LogP (Wildman–Crippen)2.9507dimensionless
Molar refractivity (Wildman–Crippen)68.1062cm³/mol
Hydrogen-bond acceptors2count
Hydrogen-bond donors1count
Rotatable bonds (strict)2count
Heavy atoms17count
Heteroatoms3count
Rings2count
Aromatic rings2count
Aliphatic rings0count
Saturated rings0count
Aromatic heterocycles1count
Aliphatic heterocycles0count
Saturated heterocycles0count
Aromatic carbocycles1count
Aliphatic carbocycles0count
Fraction of sp³ carbon atoms0.1429fraction
Formal charge0e
Disconnected components1count
Isotopically specified atoms0count
Potential atom stereocenters0count
Unspecified atom stereocenters0count
Spiro atoms0count
Bridgehead atoms0count
Labute approximate surface area100.5144Ų
Valence electrons86count
Radical electrons0count
Bertz complexity514.9234index
Balaban J2.2513index

Ring categories overlap and should not be summed. No toxicity result, PDE, HBEL or acceptable intake is inferred from these descriptors.

Toxicological services and resources for N-(2,6-Dimethylphenyl)pyridine-2-carboxamide

Qualification and safety assessment of N-(2,6-Dimethylphenyl)pyridine-2-carboxamide

Explore toxicological qualification of N-(2,6-Dimethylphenyl)pyridine-2-carboxamide and ICH M7 mutagenic impurity assessment of N-(2,6-Dimethylphenyl)pyridine-2-carboxamide for evaluation of this impurity in its pharmaceutical context.

Where data gaps need to be addressed, resources include read-across assessment for N-(2,6-Dimethylphenyl)pyridine-2-carboxamide and acceptable intake and limit justification for N-(2,6-Dimethylphenyl)pyridine-2-carboxamide. The relevant approach depends on the available evidence, exposure and duration of use.

Related Altox services and technical resources

Other catalogue designations with the same represented structure

These are separate catalogue entries; shared structure does not establish interchangeable pharmacopoeial designations.

Identity sources and calculation method

Identifiers originate from the source catalogues and available public identity records. InChI and InChIKey on this page are generated from the displayed SMILES. RDKit validation checks the molecular representation; it does not independently verify every catalogue assignment.

Discuss an assessment for N-(2,6-Dimethylphenyl)pyridine-2-carboxamide

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