N-benzyl-1,3,5-triazin-2-amine

ID: ALA2269427

Chembl Id: CHEMBL2269427

Cas Number: 4040-01-1

PubChem CID: 19954

Max Phase: Preclinical

Molecular Formula: C10H10N4

Molecular Weight: 186.22

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  c1ccc(CNc2ncncn2)cc1

Standard InChI:  InChI=1S/C10H10N4/c1-2-4-9(5-3-1)6-12-10-13-7-11-8-14-10/h1-5,7-8H,6H2,(H,11,12,13,14)

Standard InChI Key:  GPDBXEIESLHVLJ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2269427

   2-Benzylamino-S-triazine

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: 186.22

Molecular Weight (Monoisotopic): 186.0905

AlogP: 1.48

#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: 13.90

CX Basic pKa: 3.58

CX LogP: 1.73

CX LogD: 1.73

Aromatic Rings: 2

Heavy Atoms: 14

QED Weighted: 0.79

Np Likeness Score: -1.20

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