CAS 645-92-1|Ammeline|2,4-diamino-1,3,5-triazin-6-one|4,6-diamino-2,5-dihydro-1,3,5-triazin-2-one|Ammelin|ammeline|s-triazin-2-on|2,4-Diamino-6-hydroxy-1,3,5-triazine|NSC 9778|GS 11791|2-Hydroxy-4,6...

General Information

Structure

Molecular Formula

C₃H₅N₅O

Molecular Mass

127.1047

Exact Mass

127.04940981

Charge

InChI

InChI=1S/C3H5N5O/c4-1-6-2(5)8-3(9)7-1/h(H5,4,5,6,7,8,9)

InChIKey

MASBWURJQFFLOO-UHFFFAOYSA-N

Canonic Smiles

Nc1[nH]c(N)nc(=O)n1

Isomeric Smiles

O=c1nc(N)[nH]c(n1)N

Calculated Properties

JChem

Acid pKa

8.176543

H Acceptors

H Donor

LogD (pH = 5.5)

-1.689098

LogD (pH = 7.4)

-1.7490733

Log P

-1.688262

Molar Refractivity

28.6862

Polarizability

10.646577

Polar Surface Area

105.86

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Academic Data

Commercial Catalog

Data Source

Names and Identifiers

Synonyms

Ammeline2,4-diamino-1,3,5-triazin-6-oneAmmelins-triazin-2-onNSC 97782,4-Diamino-6-hydroxy-1,3,5-triazineGS 117912-Hydroxy-4,6-diamino-s-triazines-DiaminohydroxytriazineDeethyldeisopropylhydroxyyatrazine2,4-Diamino-6-hydroxy-s-triazine4,6-Diamino-1,3,5-triazin-2(1H)-one

IUPAC name

4,6-diamino-2,5-dihydro-1,3,5-triazin-2-one

IUPAC Traditional name

ammeline

Names and Identifiers

Registration numbers

KEGG ID

C08733

PubChem CID

12583

CHEBI ID

28646