2-Isopropyl-6-methylpyrimidin-4-yl 4-chlorobenzoate

ID: ALA2269023

PubChem CID: 76323190

Max Phase: Preclinical

Molecular Formula: C15H15ClN2O2

Molecular Weight: 290.75

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cc(OC(=O)c2ccc(Cl)cc2)nc(C(C)C)n1

Standard InChI:  InChI=1S/C15H15ClN2O2/c1-9(2)14-17-10(3)8-13(18-14)20-15(19)11-4-6-12(16)7-5-11/h4-9H,1-3H3

Standard InChI Key:  IIYOQMBPVZHJNG-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 20 21  0  0  0  0  0  0  0  0999 V2000
   19.9595  -20.9244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3761  -21.6275    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.1945  -21.6175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5962  -20.9045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1796  -20.2015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3613  -20.2114    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.5813  -19.4885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1448  -20.9323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7430  -21.6453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7282  -20.2293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6110  -22.3205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.4282  -22.3113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8448  -23.0143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8287  -21.5990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6456  -21.5928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0461  -20.8846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6329  -20.1791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8148  -20.1864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4098  -20.8992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0362  -19.4683    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
  5  7  1  0
  8  9  1  0
  8 10  1  0
  1  8  1  0
  3 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 14 19  2  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 17 20  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2269023

   (6-Methyl-2-propan-2-ylpyrimidin-4-yl) 4-chlorobenzoate

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: 290.75

Molecular Weight (Monoisotopic): 290.0822

AlogP: 3.78

#Rotatable Bonds: 3

Polar Surface Area: 52.08

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 4.34

CX LogP: 4.84

CX LogD: 4.84

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.81

Np Likeness Score: -1.13

References

1. Sun L, Wu J, Zhang L, Luo M, Sun D..  (2011)  Synthesis and Antifungal Activities of Some Novel Pyrimidine Derivatives,  16  (7): [10.3390/molecules16075618]

Source

Source(1):

• Scientific Literature