N-(4-chlorobenzyl)-4-(difluoromethyl)-6-methyl-1,3,5-triazin-2-amine

ID: ALA2270231

PubChem CID: 76334107

Max Phase: Preclinical

Molecular Formula: C12H11ClF2N4

Molecular Weight: 284.70

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1nc(NCc2ccc(Cl)cc2)nc(C(F)F)n1

Standard InChI:  InChI=1S/C12H11ClF2N4/c1-7-17-11(10(14)15)19-12(18-7)16-6-8-2-4-9(13)5-3-8/h2-5,10H,6H2,1H3,(H,16,17,18,19)

Standard InChI Key:  JKYZNZGSOSLLRG-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 19 20  0  0  0  0  0  0  0  0999 V2000
   25.1281  -17.8753    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.1270  -18.7026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8418  -19.1155    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.5583  -18.7021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5553  -17.8716    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.8400  -17.4624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4121  -19.1145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2734  -19.1135    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.9872  -18.6999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7023  -19.1113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6990  -19.9347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4132  -20.3460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.1280  -19.9324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.1241  -19.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4092  -18.6955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8375  -16.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8437  -20.3428    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   26.5508  -16.2228    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   25.1218  -16.2270    0.0000 F   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
  2  7  1  0
  4  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
  6 16  1  0
 13 17  1  0
 16 18  1  0
 16 19  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2270231

   N-[(4-chlorophenyl)methyl]-4-(difluoromethyl)-6-methyl-1,3,5-triazin-2-amine

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: 284.70

Molecular Weight (Monoisotopic): 284.0640

AlogP: 3.38

#Rotatable Bonds: 4

Polar Surface Area: 50.70

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.84

CX Basic pKa: 2.63

CX LogP: 3.62

CX LogD: 3.62

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.93

Np Likeness Score: -1.85

References

1. INOUE H, OHKI S, KOTAKA E, KUBOYAMA N, OHKI A, KOIZUMI K, KOHNO H, BOGER P, WAKABAYASHI K.  (2000)  Photosynthetic Electron Transport Inhibitory and Herbicidal Activities of 2-(Fluorinated methyl-4-benzylamino-6-methyl)-1, 3, 5-triazines,  25  (2): [10.1584/jpestics.25.101]

2. KOTAKA E, OHKI S, KUBOYAMA N, OHKI A, KOIZUMI K, KOHNO H, WAKABAYASHI K.  (2001)  Photosynthetic Electron Transport Inhibitory and Herbicidal Activities of 2-(N-Acylbenzylamino)-4-methyl-6-fluoroalkyl-1, 3, 5-triazine Derivatives,  26  (3): [10.1584/jpestics.26.257]

Source

Source(1):

• Scientific Literature