N2-(5-chloro-2-methylphenyl)-5,6-dimethyl-N3-pentylpyrazine-2,3-dicarboxamide

ID: ALA2286628

Chembl Id: CHEMBL2286628

PubChem CID: 76334575

Max Phase: Preclinical

Molecular Formula: C20H25ClN4O2

Molecular Weight: 388.90

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C20H25ClN4O2/c1-5-6-7-10-22-19(26)17-18(24-14(4)13(3)23-17)20(27)25-16-11-15(21)9-8-12(16)2/h8-9,11H,5-7,10H2,1-4H3,(H,22,26)(H,25,27)

Standard InChI Key:  UCJHJMOGJXJPJY-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2286628

   3-N-(5-chloro-2-methylphenyl)-5,6-dimethyl-2-N-pentylpyrazine-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: 4.23

#Rotatable Bonds: 7

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: 3.62

CX LogD: 3.62

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.70

Np Likeness Score: -1.40

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