N2-(5-chloro-2-methylphenyl)-N3-isopentyl-5,6-dimethylpyrazine-2,3-dicarboxamide

ID: ALA2286629

Chembl Id: CHEMBL2286629

PubChem CID: 76323751

Max Phase: Preclinical

Molecular Formula: C20H25ClN4O2

Molecular Weight: 388.90

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc(Cl)cc1NC(=O)c1nc(C)c(C)nc1C(=O)NCCC(C)C

Standard InChI:  InChI=1S/C20H25ClN4O2/c1-11(2)8-9-22-19(26)17-18(24-14(5)13(4)23-17)20(27)25-16-10-15(21)7-6-12(16)3/h6-7,10-11H,8-9H2,1-5H3,(H,22,26)(H,25,27)

Standard InChI Key:  UGXCUTWWUATBHJ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2286629

   3-N-(5-chloro-2-methylphenyl)-5,6-dimethyl-2-N-(3-methylbutyl)pyrazine-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: 388.90

Molecular Weight (Monoisotopic): 388.1666

AlogP: 4.08

#Rotatable Bonds: 6

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: 3.47

CX LogD: 3.47

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.78

Np Likeness Score: -1.41

References

1. TSUDA T, KOBAYASHI K, ICHIMOTO I.  (1997)  Synthesis of N-Alkyl-2, 3-dimethyl-5-[N-(5-halo-2-methylphenyl)carbamoyl]-6-pyrazinecarboxamides and Their Herbicidal Activity,  22  (3): [10.1584/jpestics.22.218]

Source

Source(1):

• Scientific Literature