1,3-Dibutyl-tetrahydro-pyrimidin-2-one

ID: ALA11952

PubChem CID: 12867749

Max Phase: Preclinical

Molecular Formula: C12H24N2O

Molecular Weight: 212.34

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCN1CCCN(CCCC)C1=O

Standard InChI:  InChI=1S/C12H24N2O/c1-3-5-8-13-10-7-11-14(12(13)15)9-6-4-2/h3-11H2,1-2H3

Standard InChI Key:  GZULCIJFOUKWJS-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 15 15  0  0  0  0  0  0  0  0999 V2000
    3.7667   -4.3917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4792   -4.8042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0542   -4.8042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7667   -3.5667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7667   -6.0417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4792   -5.6292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0542   -5.6292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1917   -4.3917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3417   -4.3917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9042   -4.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6292   -4.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6250   -4.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9125   -4.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3375   -4.8167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2000   -4.8167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  1  1  0
  4  1  2  0
  5  7  1  0
  6  2  1  0
  7  3  1  0
  8  2  1  0
  9  3  1  0
 10  8  1  0
 11  9  1  0
 12 10  1  0
 13 11  1  0
 14 12  1  0
 15 13  1  0
  5  6  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA11952

   1,3-Dibutyl-1,3-diazinan-2-one

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: 212.34

Molecular Weight (Monoisotopic): 212.1889

AlogP: 2.71

#Rotatable Bonds: 6

Polar Surface Area: 23.55

Molecular Species: NEUTRAL

HBA: 1

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 2.07

CX LogD: 2.07

Aromatic Rings: ┄

Heavy Atoms: 15

QED Weighted: 0.66

Np Likeness Score: -0.78

References

1. Li C, Mella SL, Sartorelli AC..  (1981)  Cyclic urea and thiourea derivatives as inducers of murine erythroleukemia differentiation.,  24  (9): [PMID:6793727] [10.1021/jm00141a015]

Source

Source(1):

• Scientific Literature