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

ID: ALA12284

Cas Number: 7226-23-5

PubChem CID: 81646

Product Number: D106284, Order Now?

Max Phase: Preclinical

Molecular Formula: C6H12N2O

Molecular Weight: 128.17

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN1CCCN(C)C1=O

Standard InChI:  InChI=1S/C6H12N2O/c1-7-4-3-5-8(2)6(7)9/h3-5H2,1-2H3

Standard InChI Key:  GUVUOGQBMYCBQP-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

  9  9  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
  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
  5  6  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA12284

   N,N'-Dimethylpropyleneurea

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: 128.17

Molecular Weight (Monoisotopic): 128.0950

AlogP: 0.37

#Rotatable Bonds: ┄

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: -0.58

CX LogD: -0.58

Aromatic Rings: ┄

Heavy Atoms: 9

QED Weighted: 0.46

Np Likeness Score: -0.70

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]

2. Suebsakwong P, Wang J, Khetkam P, Weerapreeyakul N, Wu J, Du Y, Yao ZJ, Li JX, Suksamrarn A..  (2019)  A Bioreductive Prodrug of Cucurbitacin B Significantly Inhibits Tumor Growth in the 4T1 Xenograft Mice Model.,  10  (10): [PMID:31620225] [10.1021/acsmedchemlett.9b00161]

Source

Source(1):

• Scientific Literature