5-phenylpyrimidin-4-ylhydrazine

ID: ALA2271742

PubChem CID: 817388

Max Phase: Preclinical

Molecular Formula: C10H10N4

Molecular Weight: 186.22

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  NNc1ncncc1-c1ccccc1

Standard InChI:  InChI=1S/C10H10N4/c11-14-10-9(6-12-7-13-10)8-4-2-1-3-5-8/h1-7H,11H2,(H,12,13,14)

Standard InChI Key:  OYAWAJSYDFXHKU-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 14 15  0  0  0  0  0  0  0  0999 V2000
    4.3733   -8.7650    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3733   -7.9478    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2502   -9.1778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9593   -8.7650    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6683   -9.1778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6683   -9.9949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9593  -10.4035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2502   -9.9949    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3733  -10.4035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0824   -9.9949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7874  -10.4035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7874  -11.2207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0824  -11.6293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3733  -11.2207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  3  8  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
  9 14  2  0
  6  9  1  0
  1  5  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2271742

   5-PHENYLPYRIMIDIN-4-YLHYDRAZINE

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: 186.22

Molecular Weight (Monoisotopic): 186.0905

AlogP: 1.43

#Rotatable Bonds: 2

Polar Surface Area: 63.83

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 6.74

CX LogP: 1.68

CX LogD: 1.60

Aromatic Rings: 2

Heavy Atoms: 14

QED Weighted: 0.55

Np Likeness Score: -0.99

References

1. Zhang J, Zhao L, Zhang J, Han R, Li S, Yuan Y, Wan J, Xiao W, Liu D..  (2010)  Optimised expression and spectral analysis of the target enzyme CYP51 from Penicillium digitatum with possible new DMI fungicides.,  66  (12): [PMID:20824690] [10.1002/ps.2021]

Source

Source(1):

• Scientific Literature