2-Isopropyl-6-methylpyrimidin-4-yl morpholine-4-carboxylate

ID: ALA2269021

PubChem CID: 76326768

Max Phase: Preclinical

Molecular Formula: C13H19N3O3

Molecular Weight: 265.31

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cc(OC(=O)N2CCOCC2)nc(C(C)C)n1

Standard InChI:  InChI=1S/C13H19N3O3/c1-9(2)12-14-10(3)8-11(15-12)19-13(17)16-4-6-18-7-5-16/h8-9H,4-7H2,1-3H3

Standard InChI Key:  VTVXLRYKDJBVAO-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 19 20  0  0  0  0  0  0  0  0999 V2000
    3.2525  -19.7729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6691  -20.4760    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4874  -20.4660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8892  -19.7530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4726  -19.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6543  -19.0599    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8743  -18.3370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4377  -19.7808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0360  -20.4938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0212  -19.0778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9040  -21.1690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7212  -21.1598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1378  -21.8628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1217  -20.4475    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9385  -20.4413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3390  -19.7331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9259  -19.0276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1078  -19.0349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7028  -19.7477    0.0000 C   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  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2269021

   (6-Methyl-2-propan-2-ylpyrimidin-4-yl) morpholine-4-carboxylate

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: 265.31

Molecular Weight (Monoisotopic): 265.1426

AlogP: 1.74

#Rotatable Bonds: 2

Polar Surface Area: 64.55

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 4.23

CX LogP: 2.05

CX LogD: 2.05

Aromatic Rings: 1

Heavy Atoms: 19

QED Weighted: 0.81

Np Likeness Score: -1.50

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