Tetrahydro-pyrimidin-2-one

ID: ALA12593

Cas Number: 1852-17-1

PubChem CID: 74615

Product Number: T162348, Order Now?

Max Phase: Preclinical

Molecular Formula: C4H8N2O

Molecular Weight: 100.12

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C1NCCCN1

Standard InChI:  InChI=1S/C4H8N2O/c7-4-5-2-1-3-6-4/h1-3H2,(H2,5,6,7)

Standard InChI Key:  NQPJDJVGBDHCAD-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

  7  7  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
  2  1  1  0
  3  1  1  0
  4  1  2  0
  5  7  1  0
  6  2  1  0
  7  3  1  0
  5  6  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA12593

   Tetrahydro-2-pyrimidinone

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: 100.12

Molecular Weight (Monoisotopic): 100.0637

AlogP: -0.31

#Rotatable Bonds: ┄

Polar Surface Area: 41.13

Molecular Species: NEUTRAL

HBA: 1

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: -1.03

CX LogD: -1.03

Aromatic Rings: ┄

Heavy Atoms: 7

QED Weighted: 0.43

Np Likeness Score: 0.41

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