1-(2-Amino-ethoxymethyl)-1H-pyrimidine-2,4-dione

ID: ALA356995

Chembl Id: CHEMBL356995

Cas Number: 80504-59-2

PubChem CID: 21787103

Max Phase: Preclinical

Molecular Formula: C7H11N3O3

Molecular Weight: 185.18

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  NCCOCn1ccc(=O)[nH]c1=O

Standard InChI:  InChI=1S/C7H11N3O3/c8-2-4-13-5-10-3-1-6(11)9-7(10)12/h1,3H,2,4-5,8H2,(H,9,11,12)

Standard InChI Key:  FDRFDWZHUMCQSL-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA356995

   1-((2-Aminoethoxy)methyl)pyrimidine-2,4(1H,3H)-dione

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: 185.18

Molecular Weight (Monoisotopic): 185.0800

AlogP: -1.53

#Rotatable Bonds: 4

Polar Surface Area: 90.11

Molecular Species: BASE

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.90

CX Basic pKa: 9.26

CX LogP: -1.93

CX LogD: -3.37

Aromatic Rings: 1

Heavy Atoms: 13

QED Weighted: 0.56

Np Likeness Score: -0.36

References

1. Kelley JL, Krochmal MP, Schaeffer HJ..  (1981)  Pyrimidine acyclic nucleosides. 5-Substituted 1-[(2-aminoethoxy)methyl]uracils as candidate antivirals.,  24  (4): [PMID:6267283] [10.1021/jm00136a020]

Source

Source(1):

• Scientific Literature