(E)-4-chloro-6-((2-methoxybenzyl)amino)pyrimidine-5-carbaldehyde oxime

ID: ALA4538096

PubChem CID: 72187989

Max Phase: Preclinical

Molecular Formula: C13H13ClN4O2

Molecular Weight: 292.73

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccccc1CNc1ncnc(Cl)c1/C=N/O

Standard InChI:  InChI=1S/C13H13ClN4O2/c1-20-11-5-3-2-4-9(11)6-15-13-10(7-18-19)12(14)16-8-17-13/h2-5,7-8,19H,6H2,1H3,(H,15,16,17)/b18-7+

Standard InChI Key:  WGJULWYKMUOKKX-CNHKJKLMSA-N

Molfile:  

 
     RDKit          2D

 20 21  0  0  0  0  0  0  0  0999 V2000
    4.2826  -17.7636    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2815  -18.5831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9895  -18.9921    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6992  -18.5826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6964  -17.7600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9878  -17.3547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9853  -16.5375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.4025  -17.3487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1118  -17.7546    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8179  -17.3434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4076  -18.9901    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4088  -19.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1172  -20.2148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1139  -21.0293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8214  -21.4367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5294  -21.0270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5255  -20.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8174  -19.8018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4056  -21.4369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6985  -21.0272    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
  6  7  1  0
  5  8  1  0
  8  9  2  0
  9 10  1  0
  4 11  1  0
 11 12  1  0
 12 13  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
 14 19  1  0
 19 20  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4538096

   (NE)-N-[[4-chloro-6-[(2-methoxyphenyl)methylamino]pyrimidin-5-yl]methylidene]hydroxylamine

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: 292.73

Molecular Weight (Monoisotopic): 292.0727

AlogP: 2.56

#Rotatable Bonds: 5

Polar Surface Area: 79.63

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.93

CX Basic pKa: 3.53

CX LogP: 2.23

CX LogD: 2.11

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.38

Np Likeness Score: -1.02

References

1. Liu J, Zhao H, Zhou X, He Y, Chen Q..  (2019)  Antiviral activities of Janus-type nucleosides and their related oxime-intermediates.,  27  (12): [PMID:30578076] [10.1016/j.bmc.2018.12.014]

Source

Source(1):

• Scientific Literature