6-(3,4-dimethoxyphenyl)-1,2,4-triazine-3,5-diamine

ID: ALA3272973

PubChem CID: 618983

Max Phase: Preclinical

Molecular Formula: C11H13N5O2

Molecular Weight: 247.26

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(-c2nnc(N)nc2N)cc1OC

Standard InChI:  InChI=1S/C11H13N5O2/c1-17-7-4-3-6(5-8(7)18-2)9-10(12)14-11(13)16-15-9/h3-5H,1-2H3,(H4,12,13,14,16)

Standard InChI Key:  DDUHBGYEYSXZJU-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 18 19  0  0  0  0  0  0  0  0999 V2000
   10.0316   -4.3465    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2763   -3.1435    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6123   -4.4025    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7081   -2.8708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0982   -1.9948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1895   -4.4567    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4342   -3.2538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8534   -3.1977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3721   -1.6118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8863   -4.0196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5503   -2.7606    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3055   -3.9635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1274   -2.8148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6752   -2.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0169   -3.3068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2938   -2.9262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9524   -1.6678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9210   -0.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 11  8  1  0
 13  5  2  0
  7  4  2  0
 11  2  2  0
  8 13  1  0
  9  5  1  0
 10  8  2  0
  2 12  1  0
 10  6  1  0
 12  1  1  0
  3 10  1  0
 12  3  2  0
 13  7  1  0
 14  9  2  0
  4 14  1  0
  4 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3272973

   3,5-Diamino-6-[3,4-dimethoxyphenyl]-1,2,4-triazine

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: 247.26

Molecular Weight (Monoisotopic): 247.1069

AlogP: 0.72

#Rotatable Bonds: 3

Polar Surface Area: 109.17

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 6.09

CX LogP: 0.40

CX LogD: 0.38

Aromatic Rings: 2

Heavy Atoms: 18

QED Weighted: 0.82

Np Likeness Score: -0.54

References

1. March LC, Bajwa GS, Lee J, Wasti K, Joullíe MM..  (1976)  Antimalarials. 3. 1,2,4-Triazines.,  19  (6): [PMID:781244] [10.1021/jm00228a024]

Source

Source(1):

• Scientific Literature