N-ethyl-4-(ethylamino)-6-methyl-1,3,5-triazine-2-carboxamide

ID: ALA2287686

PubChem CID: 76316489

Max Phase: Preclinical

Molecular Formula: C9H15N5O

Molecular Weight: 209.25

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCNC(=O)c1nc(C)nc(NCC)n1

Standard InChI:  InChI=1S/C9H15N5O/c1-4-10-8(15)7-12-6(3)13-9(14-7)11-5-2/h4-5H2,1-3H3,(H,10,15)(H,11,12,13,14)

Standard InChI Key:  ZVPXOXXPQJXKIA-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 15 15  0  0  0  0  0  0  0  0999 V2000
   12.7104  -19.1132    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7093  -19.9327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4173  -20.3417    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1270  -19.9322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1242  -19.1096    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4156  -18.7043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4131  -17.8871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8354  -20.3397    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5424  -19.9300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0013  -20.3407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0006  -21.1579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2939  -19.9316    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2945  -19.1144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5871  -18.7052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2508  -20.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
  4  8  1  0
  8  9  1  0
  2 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
  9 15  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2287686

   N-ethyl-4-(ethylamino)-6-methyl-1,3,5-triazine-2-carboxamide

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: 209.25

Molecular Weight (Monoisotopic): 209.1277

AlogP: 0.36

#Rotatable Bonds: 4

Polar Surface Area: 79.80

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.51

CX Basic pKa: 2.94

CX LogP: 0.95

CX LogD: 0.95

Aromatic Rings: 1

Heavy Atoms: 15

QED Weighted: 0.75

Np Likeness Score: -1.67

References

1. Fujimori A, Ikeda Y, Okano R, Hiraki M, Rensen JJSv, Boger P, Kohno H, Wakabayashi K.  (2005)  Synthesis and Inhibitory Effect on Photosynthetic Electron Transport of 1,3,5-Triazinylcarboxylic Acid Derivatives,  30  (1): [10.1584/jpestics.30.39]

Source

Source(1):

• Scientific Literature