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

ID: ALA2271663

PubChem CID: 76323376

Max Phase: Preclinical

Molecular Formula: C15H20ClN5

Molecular Weight: 305.81

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCNc1nc(Cl)nc(N[C@H](C)c2ccccc2)n1

Standard InChI:  InChI=1S/C15H20ClN5/c1-3-4-10-17-14-19-13(16)20-15(21-14)18-11(2)12-8-6-5-7-9-12/h5-9,11H,3-4,10H2,1-2H3,(H2,17,18,19,20,21)/t11-/m1/s1

Standard InChI Key:  FESVMZAJCCBDLA-LLVKDONJSA-N

Molfile:  

     RDKit          2D

 21 22  0  0  0  0  0  0  0  0999 V2000
    0.6920  -13.2236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6908  -14.0431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3989  -14.4521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1085  -14.0427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1057  -13.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3971  -12.8147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8119  -12.8087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5211  -13.2147    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8088  -11.9916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2273  -12.8034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9349  -13.2127    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6406  -12.8022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6380  -11.9841    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9238  -11.5784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2210  -11.9913    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9178  -10.7612    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.3497  -13.2084    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3523  -14.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0614  -14.4319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0641  -15.2491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7731  -15.6553    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
 19 20  1  0
 20 21  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2271663

   4-N-butyl-6-chloro-2-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: 3.91

#Rotatable Bonds: 7

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: 13.54

CX Basic pKa: 4.15

CX LogP: 4.53

CX LogD: 4.53

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.76

Np Likeness Score: -1.18

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