PYRIMIDINE


Synonyms	NSC-89305 Pyrimidine
Status
Molecule Category	UNKNOWN
UNII	K8CXK5Q32L
EPA CompTox	DTXSID1051228


Active Pharmaceutical Ingredients Bioactive chemicals	Exact Similarity SubStructure	Threshold (%) >= 70

Structure


InChI Key	CZPWVGJYEJSRLH-UHFFFAOYSA-N
Smiles	c1cncnc1
InChI	InChI=1S/C4H4N2/c1-2-5-4-6-3-1/h1-4H

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C4H4N2
Molecular Weight	80.09
AlogP	0.48
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	0.0
Polar Surface Area	25.78
Molecular species	NEUTRAL
Aromatic Rings	1.0
Heavy Atoms	6.0

Assay Description	Organism	Bioactivity	Reference
Inhibition of Thromboxane synthetase at 100 mM	Homo sapiens	12.0 %

Cross References

Resources	Reference
ChEBI	16898
ChEMBL	CHEMBL15562
FDA SRS	K8CXK5Q32L
Human Metabolome Database	HMDB0003361
KEGG	C00396
PDB	P1R
PubChem	9260
SureChEMBL	SCHEMBL1846
ZINC	ZINC000000895216

CONTENTS


PREMIER has received funding from the Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information this manuscript contains. Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

PREMIER has received funding from the Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information this manuscript contains.

Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).