pentan-2-yl 3-(2,5-dimethylphenylcarbamoyl)-5,6-dimethylpyrazine-2-carboxylate

ID: ALA2287356

Chembl Id: CHEMBL2287356

PubChem CID: 76331039

Max Phase: Preclinical

Molecular Formula: C21H27N3O3

Molecular Weight: 369.47

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C21H27N3O3/c1-7-8-14(4)27-21(26)19-18(22-15(5)16(6)23-19)20(25)24-17-11-12(2)9-10-13(17)3/h9-11,14H,7-8H2,1-6H3,(H,24,25)

Standard InChI Key:  CXXRRKJBPPIIPN-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2287356

   Pentan-2-yl 3-[(2,5-dimethylphenyl)carbamoyl]-5,6-dimethylpyrazine-2-carboxylate

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: 369.47

Molecular Weight (Monoisotopic): 369.2052

AlogP: 4.31

#Rotatable Bonds: 6

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: 4.24

CX LogD: 4.24

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.77

Np Likeness Score: -1.00

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