Dimethirimol

ID: ALA2288252

Cas Number: 5221-53-4

PubChem CID: 135424353

Product Number: D114574, Order Now?

Max Phase: Preclinical

Molecular Formula: C11H19N3O

Molecular Weight: 209.29

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCc1c(C)nc(N(C)C)nc1O

Standard InChI:  InChI=1S/C11H19N3O/c1-5-6-7-9-8(2)12-11(14(3)4)13-10(9)15/h5-7H2,1-4H3,(H,12,13,15)

Standard InChI Key:  CJHXCRMKMMBYJQ-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 15 15  0  0  0  0  0  0  0  0999 V2000
   17.9520   -3.3513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9509   -4.1708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6589   -4.5798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3686   -4.1703    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.3658   -3.3477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6571   -2.9424    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.0719   -2.9364    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.7812   -3.3423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0688   -2.1192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2442   -2.9428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6587   -5.3970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2429   -4.5788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5355   -4.1697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8274   -4.5777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1200   -4.1686    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
  5  7  1  0
  7  8  1  0
  7  9  1  0
  1 10  1  0
  3 11  1  0
  2 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2288252

   DIMETHIRIMOL

Molecule Features

Natural Product: Yes

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: 209.29

Molecular Weight (Monoisotopic): 209.1528

AlogP: 1.90

#Rotatable Bonds: 4

Polar Surface Area: 49.25

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.76

CX Basic pKa: 2.02

CX LogP: 3.11

CX LogD: 3.11

Aromatic Rings: 1

Heavy Atoms: 15

QED Weighted: 0.82

Np Likeness Score: -0.94

References

1. KONISHI K, KURAGANO T.  (1990)  Fungicidal Activity of Pyrazolylpyrimidines,  15  (1): [10.1584/jpestics.15.13]

2. OHTSUKA N, SOU K, AMANO T, NAKAZAWA Y, YAMADA Y.  (1991)  Sensitivity of Cucumber Powdery Mildew Fungus (Sphaerotheca fuliginea) to Several Fungicides,  16  (2): [10.1584/jpestics.16.271]

Source

Source(1):

• Scientific Literature