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

ID: ALA2271671

PubChem CID: 184137

Max Phase: Preclinical

Molecular Formula: C13H16ClN5

Molecular Weight: 277.76

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCNc1nc(Cl)nc(N[C@H](C)c2ccccc2)n1

Standard InChI:  InChI=1S/C13H16ClN5/c1-3-15-12-17-11(14)18-13(19-12)16-9(2)10-7-5-4-6-8-10/h4-9H,3H2,1-2H3,(H2,15,16,17,18,19)/t9-/m1/s1

Standard InChI Key:  QDWNIMWOSOMTIX-SECBINFHSA-N

Molfile:  

     RDKit          2D

 19 20  0  0  0  0  0  0  0  0999 V2000
   15.3890   -2.6744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3879   -3.4939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0959   -3.9029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8056   -3.4935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8027   -2.6708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0941   -2.2655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5089   -2.2595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2182   -2.6655    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.5058   -1.4424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9243   -2.2542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6320   -2.6635    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.3377   -2.2530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3350   -1.4349    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.6208   -1.0292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9181   -1.4421    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.6148   -0.2120    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   21.0467   -2.6592    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.0494   -3.4764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7584   -3.8827    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
M  END

Alternative Forms

1. Parent:

   

   ALA2271671

   6-Chloro-N-ethyl-N-((1R)-1-phenylethyl)-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: 277.76

Molecular Weight (Monoisotopic): 277.1094

AlogP: 3.13

#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: 13.55

CX Basic pKa: 4.16

CX LogP: 3.57

CX LogD: 3.57

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.88

Np Likeness Score: -1.16

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