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

ID: ALA2271657

PubChem CID: 76316029

Max Phase: Preclinical

Molecular Formula: C15H20ClN5

Molecular Weight: 305.81

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C[C@@H](Nc1nc(Cl)nc(NC(C)(C)C)n1)c1ccccc1

Standard InChI:  InChI=1S/C15H20ClN5/c1-10(11-8-6-5-7-9-11)17-13-18-12(16)19-14(20-13)21-15(2,3)4/h5-10H,1-4H3,(H2,17,18,19,20,21)/t10-/m1/s1

Standard InChI Key:  BOSARZHNZXDMLK-SNVBAGLBSA-N

Molfile:  

     RDKit          2D

 21 22  0  0  0  0  0  0  0  0999 V2000
   17.3329  -19.0678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3318  -19.8873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0398  -20.2963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7495  -19.8868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7467  -19.0642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0381  -18.6589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4528  -18.6529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1621  -19.0588    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4498  -17.8357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8682  -18.6476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5759  -19.0569    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.2816  -18.6463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2790  -17.8283    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.5647  -17.4225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8620  -17.8354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.5588  -16.6053    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   22.9906  -19.0526    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.9933  -19.8698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7024  -20.2760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2870  -20.2807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9887  -20.6857    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
 18 21  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2271657

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

#Rotatable Bonds: 4

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: 13.47

CX Basic pKa: 4.10

CX LogP: 4.26

CX LogD: 4.26

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.90

Np Likeness Score: -1.12

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