(R)-6-chloro-N2,N2-diisopropyl-N4-(1-phenylethyl)-1,3,5-triazine-2,4-diamine

ID: ALA2271650

PubChem CID: 76316028

Max Phase: Preclinical

Molecular Formula: C17H24ClN5

Molecular Weight: 333.87

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)N(c1nc(Cl)nc(N[C@H](C)c2ccccc2)n1)C(C)C

Standard InChI:  InChI=1S/C17H24ClN5/c1-11(2)23(12(3)4)17-21-15(18)20-16(22-17)19-13(5)14-9-7-6-8-10-14/h6-13H,1-5H3,(H,19,20,21,22)/t13-/m1/s1

Standard InChI Key:  HKLHDWRTLRCXJM-CYBMUJFWSA-N

Molfile:  

     RDKit          2D

 23 24  0  0  0  0  0  0  0  0999 V2000
   19.5616   -3.1986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5605   -4.0181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2685   -4.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9782   -4.0176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9754   -3.1950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2668   -2.7897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6815   -2.7837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3908   -3.1896    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.6785   -1.9665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0969   -2.7784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8046   -3.1877    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.5103   -2.7771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5077   -1.9591    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.7934   -1.5533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0907   -1.9662    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.7875   -0.7361    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   25.2193   -3.1834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.2220   -4.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9311   -4.4068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9257   -2.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6348   -3.1787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5157   -4.4115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9230   -1.9553    0.0000 C   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
  5  7  1  0
  7  8  1  0
  7  9  1  1
  8 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
 14 16  1  0
 12 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  1  0
 20 21  1  0
 18 22  1  0
 20 23  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2271650

   6-chloro-4-N-[(1R)-1-phenylethyl]-2-N,2-N-di(propan-2-yl)-1,3,5-triazine-2,4-diamine

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: 333.87

Molecular Weight (Monoisotopic): 333.1720

AlogP: 4.32

#Rotatable Bonds: 6

Polar Surface Area: 53.94

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.54

CX Basic pKa: 3.92

CX LogP: 5.39

CX LogD: 5.39

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.85

Np Likeness Score: -0.92

References

1. Omokawa H, Tabei A..  (2002)  Enantioselective effects of optically active alpha-methylbenzyl-s-triazine on the root growth of rice and Echinochloa plants and their herbicidal activity.,  66  (9): [PMID:12400699] [10.1271/bbb.66.1959]

Source

Source(1):

• Scientific Literature