3-(4-Morpholinopyrimidin-2-yl)phenol

ID: ALA4559414

PubChem CID: 16049456

Max Phase: Preclinical

Molecular Formula: C14H15N3O2

Molecular Weight: 257.29

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Oc1cccc(-c2nccc(N3CCOCC3)n2)c1

Standard InChI:  InChI=1S/C14H15N3O2/c18-12-3-1-2-11(10-12)14-15-5-4-13(16-14)17-6-8-19-9-7-17/h1-5,10,18H,6-9H2

Standard InChI Key:  NFNXOVKOYQRDBJ-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 19 21  0  0  0  0  0  0  0  0999 V2000
    2.8190   -3.5297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8179   -4.3574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5336   -4.7726    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2509   -4.3569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2481   -3.5260    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5318   -3.1188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5277   -2.2991    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2437   -1.8834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2433   -1.0615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5284   -0.6492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8125   -1.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8113   -1.8888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9634   -4.7699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9633   -5.5964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6786   -6.0058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3942   -5.5941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3903   -4.7644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6746   -4.3545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0994   -4.3460    0.0000 O   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
  7  8  1  0
  7 12  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
  6  7  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
  4 13  1  0
 17 19  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4559414

   3-(4-Morpholin-4-ylpyrimidin-2-yl)phenol

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 257.29

Molecular Weight (Monoisotopic): 257.1164

AlogP: 1.69

#Rotatable Bonds: 2

Polar Surface Area: 58.48

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.41

CX Basic pKa: 5.35

CX LogP: 2.65

CX LogD: 2.65

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.89

Np Likeness Score: -1.50

References

1. Hobbs H, Bravi G, Campbell I, Convery M, Davies H, Inglis G, Pal S, Peace S, Redmond J, Summers D..  (2019)  Discovery of 3-Oxabicyclo[4.1.0]heptane, a Non-nitrogen Containing Morpholine Isostere, and Its Application in Novel Inhibitors of the PI3K-AKT-mTOR Pathway.,  62  (15): [PMID:31283227] [10.1021/acs.jmedchem.9b00348]

Source

Source(1):

• Scientific Literature