Marvin  04270619112D          

  6  6  0  0  0  0            999 V2000
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  0  0  0  0
  4  1  2  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
  3  6  1  0  0  0  0
M  END
> <ID>
CHEBI:16898

> <NAME>
pyrimidine

> <DEFINITION>
The parent compound of the pyrimidines; a diazine having the two nitrogens at the 1- and 3-positions.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:44847; CHEBI:8675; CHEBI:14982

> <SYNONYM>
Pyrimidine base; PYRIMIDINE; Pyrimidine; pyrimidine; Pyrimidin; Metadiazine; m-diazine; 1,3-Diazine; 1,3-Diazin

> <IUPAC_NAME>
pyrimidine

> <FORMULA>
C4H4N2

> <MASS>
80.08804

> <MONOISOTOPIC_MASS>
80.03745

> <CHARGE>
0

> <SMILES>
c1cncnc1

> <INCHI>
InChI=1S/C4H4N2/c1-2-5-4-6-3-1/h1-4H

> <INCHIKEY>
CZPWVGJYEJSRLH-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
103894

> <CAS_REGISTRY_NUMBER>
289-95-2

> <GMELIN_REGISTRY_NUMBER>
49324

> <CHEMIDPLUS>
289-95-2

> <KEGG_COMPOUND_ACCESSION>
C00396

> <NIST_CHEMISTRY_WEBBOOK>
289-95-2

> <PDBECHEM_ACCESSION>
P1R

> <PUBMED_CITATION>
8070089

$$$$