2-(1H-imidazol-5-yl)-2,3-dihydroperimidine

ID: ALA2271744

Cas Number: 887579-61-5

PubChem CID: 11839190

Max Phase: Preclinical

Molecular Formula: C14H12N4

Molecular Weight: 236.28

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  c1cc2c3c(cccc3c1)NC(c1cnc[nH]1)N2

Standard InChI:  InChI=1S/C14H12N4/c1-3-9-4-2-6-11-13(9)10(5-1)17-14(18-11)12-7-15-8-16-12/h1-8,14,17-18H,(H,15,16)

Standard InChI Key:  IMRAEKLXHIJGIP-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 18 21  0  0  0  0  0  0  0  0999 V2000
    5.4760  -16.2732    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0674  -15.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4761  -14.8507    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2971  -14.8507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7063  -14.1406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5271  -14.1406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9355  -14.8495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5270  -15.5584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9356  -16.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5270  -16.9808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7057  -16.9808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2972  -16.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7057  -15.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9848  -15.9685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9848  -15.1513    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7661  -14.8966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2463  -15.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7661  -16.2231    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
  1 12  1  0
 12 13  1  0
  4 13  2  0
  8 13  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 14 18  1  0
  2 17  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2271744

   2-(1H-imidazol-5-yl)-2,3-dihydro-1H-perimidine

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: 236.28

Molecular Weight (Monoisotopic): 236.1062

AlogP: 3.10

#Rotatable Bonds: 1

Polar Surface Area: 52.74

Molecular Species: NEUTRAL

HBA: 3

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.15

CX Basic pKa: 6.42

CX LogP: 1.59

CX LogD: 1.56

Aromatic Rings: 3

Heavy Atoms: 18

QED Weighted: 0.61

Np Likeness Score: -0.31

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