5-diazouracil

ID: ALA3275226

Chembl Id: CHEMBL3275226

Cas Number: 2435-76-9

PubChem CID: 73266

Max Phase: Preclinical

Molecular Formula: C4H2N4O2

Molecular Weight: 138.09

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  [N-]=[N+]=C1C=NC(=O)NC1=O

Standard InChI:  InChI=1S/C4H2N4O2/c5-8-2-1-6-4(10)7-3(2)9/h1H,(H,7,9,10)

Standard InChI Key:  VEOLNAAQJHGJPM-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3275226

   5-Diazouracil

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: 138.09

Molecular Weight (Monoisotopic): 138.0178

AlogP: -1.02

#Rotatable Bonds: ┄

Polar Surface Area: 94.93

Molecular Species: ACID

HBA: 2

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 5.38

CX Basic pKa: ┄

CX LogP: -1.93

CX LogD: -3.60

Aromatic Rings: ┄

Heavy Atoms: 10

QED Weighted: 0.34

Np Likeness Score: 0.54

References

1. Long RA, Matthews TR, Robins RK..  (1976)  Synthesis and antimicrobial evaluation of substituted 5,6-dihydro-5-nitrouracils.,  19  (8): [PMID:823335] [10.1021/jm00230a020]

2. Talele TT..  (2020)  Acetylene Group, Friend or Foe in Medicinal Chemistry.,  63  (11): [PMID:32031378] [10.1021/acs.jmedchem.9b01617]

Source

Source(1):

• Scientific Literature