N2-(2,5-dimethylphenyl)-5,6-dimethyl-N3-propylpyrazine-2,3-dicarboxamide

ID: ALA2287377

Chembl Id: CHEMBL2287377

PubChem CID: 76323813

Max Phase: Preclinical

Molecular Formula: C19H24N4O2

Molecular Weight: 340.43

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCNC(=O)c1nc(C)c(C)nc1C(=O)Nc1cc(C)ccc1C

Standard InChI:  InChI=1S/C19H24N4O2/c1-6-9-20-18(24)16-17(22-14(5)13(4)21-16)19(25)23-15-10-11(2)7-8-12(15)3/h7-8,10H,6,9H2,1-5H3,(H,20,24)(H,23,25)

Standard InChI Key:  PBZARTXRBDEVHZ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2287377

   3-N-(2,5-dimethylphenyl)-5,6-dimethyl-2-N-propylpyrazine-2,3-dicarboxamide

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 340.43

Molecular Weight (Monoisotopic): 340.1899

AlogP: 3.10

#Rotatable Bonds: 5

Polar Surface Area: 83.98

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.79

CX Basic pKa:

CX LogP: 2.64

CX LogD: 2.64

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.88

Np Likeness Score: -1.55

References

1. TSUDA T, TAMURA J, USDA H, ICHIMOTO I.  (1992)  Synthesis of Esters, Amides, N-Alkylamides and N, N-Dialkylamides of 2, 3-Dimethyl-5-(2, 5-disubstituted phenylaminocarbonyl)-6-pyrazinecarboxylic Acid and Their Phytotoxicity,  17  (4): [10.1584/jpestics.17.4_261]

Source

Source(1):

• Scientific Literature