SID103904733

ID: ALA1995448

PubChem CID: 49830584

Max Phase: Preclinical

Molecular Formula: C12H15N5O

Molecular Weight: 245.29

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  NCCOc1cccc(Nc2ccnc(N)n2)c1

Standard InChI:  InChI=1S/C12H15N5O/c13-5-7-18-10-3-1-2-9(8-10)16-11-4-6-15-12(14)17-11/h1-4,6,8H,5,7,13H2,(H3,14,15,16,17)

Standard InChI Key:  HHBRVCNUTJEMPJ-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 18 19  0  0  0  0  0  0  0  0999 V2000
    5.0013   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0
  1 17  1  0
  2  7  1  0
  2  8  1  0
  3  7  1  0
  3 11  2  0
  4 11  1  0
  4 15  2  0
  5 11  1  0
  6 18  1  0
  7 12  2  0
  8 10  2  0
  8 13  1  0
  9 10  1  0
  9 14  2  0
 12 15  1  0
 13 16  2  0
 14 16  1  0
 17 18  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1995448

   4-N-[3-(2-aminoethoxy)phenyl]pyrimidine-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: 245.29

Molecular Weight (Monoisotopic): 245.1277

AlogP: 1.14

#Rotatable Bonds: 5

Polar Surface Area: 99.08

Molecular Species: BASE

HBA: 6

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 5

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.28

CX LogP: 0.98

CX LogD: -0.93

Aromatic Rings: 2

Heavy Atoms: 18

QED Weighted: 0.73

Np Likeness Score: -1.16

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays