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

ID: ALA2271672

PubChem CID: 76316032

Max Phase: Preclinical

Molecular Formula: C12H14ClN5

Molecular Weight: 263.73

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CNc1nc(Cl)nc(N[C@H](C)c2ccccc2)n1

Standard InChI:  InChI=1S/C12H14ClN5/c1-8(9-6-4-3-5-7-9)15-12-17-10(13)16-11(14-2)18-12/h3-8H,1-2H3,(H2,14,15,16,17,18)/t8-/m1/s1

Standard InChI Key:  AHOWMTLUNICVQC-MRVPVSSYSA-N

Molfile:  

     RDKit          2D

 18 19  0  0  0  0  0  0  0  0999 V2000
    0.7621   -3.2151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7610   -4.0346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4690   -4.4436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1787   -4.0341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1759   -3.2115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4672   -2.8062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8820   -2.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5913   -3.2061    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8789   -1.9830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2974   -2.7949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0051   -3.2042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7108   -2.7936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7081   -1.9756    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9939   -1.5698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2912   -1.9827    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9880   -0.7527    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.4198   -3.1999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4225   -4.0171    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
M  END

Alternative Forms

1. Parent:

   

   ALA2271672

   6-chloro-4-N-methyl-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: 263.73

Molecular Weight (Monoisotopic): 263.0938

AlogP: 2.74

#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: 13.56

CX Basic pKa: 4.19

CX LogP: 3.21

CX LogD: 3.21

Aromatic Rings: 2

Heavy Atoms: 18

QED Weighted: 0.89

Np Likeness Score: -1.02

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