1-(6-Chloro-3-pyridinylmethyl)-3,5-dimethyl-2-nitroiminohexahydro-1,3,5-triazine

ID: ALA2269819

PubChem CID: 11141073

Max Phase: Preclinical

Molecular Formula: C11H15ClN6O2

Molecular Weight: 298.73

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN1CN(C)/C(=N\[N+](=O)[O-])N(Cc2ccc(Cl)nc2)C1

Standard InChI:  InChI=1S/C11H15ClN6O2/c1-15-7-16(2)11(14-18(19)20)17(8-15)6-9-3-4-10(12)13-5-9/h3-5H,6-8H2,1-2H3/b14-11+

Standard InChI Key:  JSQALCOPVQFHFG-SDNWHVSQSA-N

Molfile:  

     RDKit          2D

 20 21  0  0  0  0  0  0  0  0999 V2000
   11.2632  -25.2999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2632  -26.1171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9685  -26.5216    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6738  -26.1171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6738  -25.2999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9685  -24.8872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9685  -24.0700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6762  -23.6614    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6807  -22.8426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3884  -24.0683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3827  -24.8934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9685  -27.3388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5543  -24.8934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8478  -25.3041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1395  -24.8944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4334  -25.3044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4354  -26.1225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1493  -26.5288    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8524  -26.1165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7294  -26.5341    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  6  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  5 11  1  0
  3 12  1  0
  1 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 17 20  1  0
M  CHG  2   8   1  10  -1
M  END

Alternative Forms

1. Parent:

   

   ALA2269819

   (NE)-N-[1-[(6-chloropyridin-3-yl)methyl]-3,5-dimethyl-1,3,5-triazinan-2-ylidene]nitramide

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: 298.73

Molecular Weight (Monoisotopic): 298.0945

AlogP: 0.88

#Rotatable Bonds: 3

Polar Surface Area: 78.11

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 3.05

CX LogP: 1.03

CX LogD: 1.03

Aromatic Rings: 1

Heavy Atoms: 20

QED Weighted: 0.47

Np Likeness Score: -0.89

References

1. Zhang A, Kayser H, Maienfisch P, Casida JE..  (2000)  Insect nicotinic acetylcholine receptor: conserved neonicotinoid specificity of [(3)H]imidacloprid binding site.,  75  (3): [PMID:10936213] [10.1046/j.1471-4159.2000.751294.x]

Source

Source(1):

• Scientific Literature