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

ID: ALA2271658

PubChem CID: 76312525

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-/m0/s1

Standard InChI Key:  BOSARZHNZXDMLK-JTQLQIEISA-N

Molfile:  

     RDKit          2D

 21 22  0  0  0  0  0  0  0  0999 V2000
   25.3893  -19.3773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3881  -20.1968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0962  -20.6058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8059  -20.1964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8030  -19.3737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0944  -18.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5092  -18.9624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2184  -19.3684    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.5061  -18.1453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9246  -18.9571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6323  -19.3664    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.3379  -18.9559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3353  -18.1378    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.6211  -17.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9183  -18.1450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.6151  -16.9149    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   31.0470  -19.3621    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.0497  -20.1793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.7587  -20.5856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3433  -20.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.0450  -20.9952    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  6
  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:

   

   ALA2271658

   2-N-tert-butyl-6-chloro-4-N-[(1S)-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