5-(3,4-dichlorophenyl)-1,6-dihydropyrimidin-2-amine

ID: ALA4793841

PubChem CID: 162673140

Max Phase: Preclinical

Molecular Formula: C10H9Cl2N3

Molecular Weight: 242.11

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  NC1=NC=C(c2ccc(Cl)c(Cl)c2)CN1

Standard InChI:  InChI=1S/C10H9Cl2N3/c11-8-2-1-6(3-9(8)12)7-4-14-10(13)15-5-7/h1-4H,5H2,(H3,13,14,15)

Standard InChI Key:  QFQZUVFYUMXZOI-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 15 16  0  0  0  0  0  0  0  0999 V2000
   -1.4133    0.7142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1277    0.3017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1277   -0.5234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4133   -0.9359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6988   -0.5234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6988    0.3017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0157    0.7142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7301    1.9517    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0157    1.5392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7301    0.3016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4446    0.7142    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4446    1.5392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1591    1.9517    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8422    0.7142    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.8422   -0.9359    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  1  6  2  0
  6  7  1  0
  9  7  1  0
  7 10  2  0
  8  9  1  0
 10 11  1  0
 11 12  2  0
  8 12  1  0
 12 13  1  0
  2 14  1  0
  3 15  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4793841

   ---

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: 242.11

Molecular Weight (Monoisotopic): 241.0174

AlogP: 2.25

#Rotatable Bonds: 1

Polar Surface Area: 50.41

Molecular Species: BASE

HBA: 3

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 10.15

CX LogP: 2.12

CX LogD: -0.13

Aromatic Rings: 1

Heavy Atoms: 15

QED Weighted: 0.79

Np Likeness Score: 0.05

References

1. Nguyen T,Marusich J,Li JX,Zhang Y.  (2020)  Neuropeptide FF and Its Receptors: Therapeutic Applications and Ligand Development.,  63  (21.0): [PMID:32673481] [10.1021/acs.jmedchem.0c00643]

Source

Source(1):

• Scientific Literature