1-Methyl-tetrahydro-pyrimidin-2-one

ID: ALA12319

Cas Number: 10166-54-8

PubChem CID: 12867748

Product Number: M493197, Order Now?

Max Phase: Preclinical

Molecular Formula: C5H10N2O

Molecular Weight: 114.15

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN1CCCNC1=O

Standard InChI:  InChI=1S/C5H10N2O/c1-7-4-2-3-6-5(7)8/h2-4H2,1H3,(H,6,8)

Standard InChI Key:  COYPZADTXISTSJ-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

  8  8  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
    4.4792   -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
    3.7667   -6.0417    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  2  1  0
  6  2  1  0
  7  8  1  0
  8  3  1  0
  7  5  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA12319

   1-Methyltetrahydro-2(1H)-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: 114.15

Molecular Weight (Monoisotopic): 114.0793

AlogP: 0.03

#Rotatable Bonds: ┄

Polar Surface Area: 32.34

Molecular Species: NEUTRAL

HBA: 1

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: -0.80

CX LogD: -0.80

Aromatic Rings: ┄

Heavy Atoms: 8

QED Weighted: 0.47

Np Likeness Score: -0.64

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