sec-butyl 3-(2,5-dimethylphenylcarbamoyl)-5,6-dimethylpyrazine-2-carboxylate

ID: ALA2287370

Chembl Id: CHEMBL2287370

PubChem CID: 76309225

Max Phase: Preclinical

Molecular Formula: C20H25N3O3

Molecular Weight: 355.44

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C20H25N3O3/c1-7-13(4)26-20(25)18-17(21-14(5)15(6)22-18)19(24)23-16-10-11(2)8-9-12(16)3/h8-10,13H,7H2,1-6H3,(H,23,24)

Standard InChI Key:  IWJWKNWLTDSJQM-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2287370

   Sec-butyl 3-[(2,5-dimethylanilino)carbonyl]-5,6-dimethyl-2-pyrazinecarboxylate

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: 355.44

Molecular Weight (Monoisotopic): 355.1896

AlogP: 3.92

#Rotatable Bonds: 5

Polar Surface Area: 81.18

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.77

CX Basic pKa:

CX LogP: 3.79

CX LogD: 3.79

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.82

Np Likeness Score: -1.20

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