(E)-methyl 2-(2-((2-(4-chloro-2-methylphenylamino)-6-(trifluoromethyl)pyrimidin-4-yloxy)methyl)phenyl)-3-methoxyacrylate

ID: ALA2287240

PubChem CID: 76316450

Max Phase: Preclinical

Molecular Formula: C24H21ClF3N3O4

Molecular Weight: 507.90

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CO/C=C(/C(=O)OC)c1ccccc1COc1cc(C(F)(F)F)nc(Nc2ccc(Cl)cc2C)n1

Standard InChI:  InChI=1S/C24H21ClF3N3O4/c1-14-10-16(25)8-9-19(14)29-23-30-20(24(26,27)28)11-21(31-23)35-12-15-6-4-5-7-17(15)18(13-33-2)22(32)34-3/h4-11,13H,12H2,1-3H3,(H,29,30,31)/b18-13+

Standard InChI Key:  YBTPJIXVLHFLLX-QGOAFFKASA-N

Molfile:  

     RDKit          2D

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   15.5901   -4.0519    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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 15 35  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2287240

   methyl (E)-2-[2-[[2-(4-chloro-2-methylanilino)-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate

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: 507.90

Molecular Weight (Monoisotopic): 507.1173

AlogP: 5.94

#Rotatable Bonds: 8

Polar Surface Area: 82.57

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.21

CX Basic pKa: 1.05

CX LogP: 6.84

CX LogD: 6.84

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.23

Np Likeness Score: -1.13

References

1. Chai BS, Liu CL, Li HC, Zhang H, Liu SW, Huang G, Chang JB..  (2011)  The discovery of SYP-10913 and SYP-11277: novel strobilurin acaricides.,  67  (9): [PMID:21452169] [10.1002/ps.2164]

Source

Source(1):

• Scientific Literature