N-benzyl-4,6-dimethyl-1,3,5-triazin-2-amine

ID: ALA2269429

Chembl Id: CHEMBL2269429

PubChem CID: 76330472

Max Phase: Preclinical

Molecular Formula: C12H14N4

Molecular Weight: 214.27

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1nc(C)nc(NCc2ccccc2)n1

Standard InChI:  InChI=1S/C12H14N4/c1-9-14-10(2)16-12(15-9)13-8-11-6-4-3-5-7-11/h3-7H,8H2,1-2H3,(H,13,14,15,16)

Standard InChI Key:  CMYGNJMNDOBEMU-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2269429

   N-benzyl-4,6-dimethyl-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: 214.27

Molecular Weight (Monoisotopic): 214.1218

AlogP: 2.10

#Rotatable Bonds: 3

Polar Surface Area: 50.70

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 5.58

CX LogP: 2.78

CX LogD: 2.77

Aromatic Rings: 2

Heavy Atoms: 16

QED Weighted: 0.85

Np Likeness Score: -1.15

References

1. KUBOYAMA N, KOIZUMI K, OHKI A, OHKI S, KOHNO H, WAKABAYASHI K.  (1999)  Photosynthetic Electron Transport Inhibitory Activity of 2-Aralkylamino-4-methyl-6-trifluoromethyl-1, 3, 5-triazine Derivatives,  24  (2): [10.1584/jpestics.24.138]

2. 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]

3. KUBOYAMA N, KOIZUMI K, OHKI S, WAKABAYASHI K.  (1998)  Synthesis and Herbicidal Activity of 2-Benzylamino-4-methyl-6-trifluoromethyl-1, 3, 5-triazune Derivatives,  23  (3): [10.1584/jpestics.23.268]

Source

Source(1):

• Scientific Literature