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

ID: ALA2271666

PubChem CID: 76308819

Max Phase: Preclinical

Molecular Formula: C14H18ClN5

Molecular Weight: 291.79

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)Nc1nc(Cl)nc(N[C@@H](C)c2ccccc2)n1

Standard InChI:  InChI=1S/C14H18ClN5/c1-9(2)16-13-18-12(15)19-14(20-13)17-10(3)11-7-5-4-6-8-11/h4-10H,1-3H3,(H2,16,17,18,19,20)/t10-/m0/s1

Standard InChI Key:  BJSAUKVRPQANTD-JTQLQIEISA-N

Molfile:  

     RDKit          2D

 20 21  0  0  0  0  0  0  0  0999 V2000
   24.0149   -8.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0138   -8.9790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7218   -9.3880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4315   -8.9786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4287   -8.1559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7200   -7.7506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1348   -7.7446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8441   -8.1506    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.1317   -6.9274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5502   -7.7393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2579   -8.1486    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.9636   -7.7380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9609   -6.9200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.2467   -6.5142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5440   -6.9272    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.2408   -5.6971    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   29.6726   -8.1443    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.6753   -8.9615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9689   -9.3724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3844   -9.3678    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
M  END

Alternative Forms

1. Parent:

   

   ALA2271666

   6-chloro-2-N-[(1S)-1-phenylethyl]-4-N-propan-2-yl-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: 291.79

Molecular Weight (Monoisotopic): 291.1251

AlogP: 3.52

#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: 13.52

CX Basic pKa: 4.13

CX LogP: 3.98

CX LogD: 3.98

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.88

Np Likeness Score: -1.01

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