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

ID: ALA2271665

PubChem CID: 76326954

Max Phase: Preclinical

Molecular Formula: C14H18ClN5

Molecular Weight: 291.79

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)Nc1nc(Cl)nc(N[C@H](C)c2ccccc2)n1

Standard InChI:  InChI=1S/C14H18ClN5/c1-9(2)16-13-18-12(15)19-14(20-13)17-10(3)11-7-5-4-6-8-11/h4-10H,1-3H3,(H2,16,17,18,19,20)/t10-/m1/s1

Standard InChI Key:  BJSAUKVRPQANTD-SNVBAGLBSA-N

Molfile:  

     RDKit          2D

 20 21  0  0  0  0  0  0  0  0999 V2000
   16.3837   -8.1141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3825   -8.9336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0906   -9.3426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8002   -8.9332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7974   -8.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0888   -7.7052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5036   -7.6992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2128   -8.1052    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.5005   -6.8820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9190   -7.6939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6267   -8.1032    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.3323   -7.6926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3297   -6.8746    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.6155   -6.4688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9127   -6.8818    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.6095   -5.6517    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   22.0414   -8.0989    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.0441   -8.9161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7531   -9.3224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3377   -9.3270    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
 18 20  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2271665

   6-chloro-2-N-[(1R)-1-phenylethyl]-4-N-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: 291.79

Molecular Weight (Monoisotopic): 291.1251

AlogP: 3.52

#Rotatable Bonds: 5

Polar Surface Area: 62.73

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.52

CX Basic pKa: 4.13

CX LogP: 3.98

CX LogD: 3.98

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.88

Np Likeness Score: -1.01

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