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

ID: ALA2271653

PubChem CID: 76330619

Max Phase: Preclinical

Molecular Formula: C15H20ClN5

Molecular Weight: 305.81

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C15H20ClN5/c1-4-21(5-2)15-19-13(16)18-14(20-15)17-11(3)12-9-7-6-8-10-12/h6-11H,4-5H2,1-3H3,(H,17,18,19,20)/t11-/m1/s1

Standard InChI Key:  MPEOPOSOAUMROE-LLVKDONJSA-N

Molfile:  

     RDKit          2D

 21 22  0  0  0  0  0  0  0  0999 V2000
   16.6354  -24.3176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6343  -25.1371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3423  -25.5461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0520  -25.1367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0492  -24.3140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3406  -23.9087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7553  -23.9027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4646  -24.3087    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.7523  -23.0855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1707  -23.8974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8784  -24.3067    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.5841  -23.8961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5815  -23.0781    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.8672  -22.6723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1645  -23.0853    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.8613  -21.8552    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   22.2931  -24.3024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.2958  -25.1196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0049  -25.5259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9995  -23.8915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7085  -24.2978    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
M  END

Alternative Forms

1. Parent:

   

   ALA2271653

   6-chloro-2-N,2-N-diethyl-4-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: 305.81

Molecular Weight (Monoisotopic): 305.1407

AlogP: 3.54

#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: 13.55

CX Basic pKa: 3.98

CX LogP: 4.56

CX LogD: 4.56

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.88

Np Likeness Score: -1.39

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