N-(4-methoxybenzyl)-4-methyl-6-(trifluoromethyl)-1,3,5-triazin-2-amine

ID: ALA2269220

Chembl Id: CHEMBL2269220

PubChem CID: 76326780

Max Phase: Preclinical

Molecular Formula: C13H13F3N4O

Molecular Weight: 298.27

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(CNc2nc(C)nc(C(F)(F)F)n2)cc1

Standard InChI:  InChI=1S/C13H13F3N4O/c1-8-18-11(13(14,15)16)20-12(19-8)17-7-9-3-5-10(21-2)6-4-9/h3-6H,7H2,1-2H3,(H,17,18,19,20)

Standard InChI Key:  ICVSQQXEKNTKQU-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2269220

   N-[(4-methoxyphenyl)methyl]-4-methyl-6-(trifluoromethyl)-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: 298.27

Molecular Weight (Monoisotopic): 298.1041

AlogP: 2.82

#Rotatable Bonds: 4

Polar Surface Area: 59.93

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.75

CX Basic pKa: 2.05

CX LogP: 3.65

CX LogD: 3.65

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.94

Np Likeness Score: -1.40

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. 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