EcoDrugPlus


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

Synonyms

NSC-89305

Pyrimidine

Status

Molecule Category

Free-form

UNII

K8CXK5Q32L

EPA CompTox

DTXSID1051228


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

InChI Key

CZPWVGJYEJSRLH-UHFFFAOYSA-N

Smiles

c1cncnc1

InChI

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

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

Property Name

Value

Molecular Formula

C4H4N2

Molecular Weight

80.09

AlogP

0.48

Hydrogen Bond Acceptor

2.0

Polar Surface Area

25.78

Molecular species

NEUTRAL

Aromatic Rings

1.0

Heavy Atoms

6.0

Targets	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Enzyme Cytochrome P450 Cytochrome P450 family 5 Cytochrome P450 family 5A Cytochrome P450 5A1	-	-	-	-	12

Targets

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Enzyme Cytochrome P450 Cytochrome P450 family 5 Cytochrome P450 family 5A Cytochrome P450 5A1

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Homo sapiens	-	-	-	-	12

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Homo sapiens

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

Resources

Reference

ChEBI

16898

ChEMBL

CHEMBL15562

FDA SRS

K8CXK5Q32L

Human Metabolome Database

KEGG

PDB

PubChem

SureChEMBL

ZINC

EcoDrug+ was developed under the PREMIER 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 EcoDrug+ contains.

Elements of EcoDrug+ were developed under the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT Center for Science Ltd is thanked for providing computational resources. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

Content of EcoDrug+ is provided without guarantee for correctness.

Cite Us:

Ashenafi Legehar, Siobhán Monaghan, Mael Briand, Akseli Niemelä, Leo Ghemtio, Ziaurrehman Tanoli, A Ross Brown, Charles R Tyler, Henri Xhaard, EcoDrug PLUS: an advanced database for drug target conservation analysis and environmental risk assessment, Nucleic Acids Research, 2025, gkaf1251 Read...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

PYRIMIDINE

Structure

Physicochemical Descriptors

Pharmacology

Cross References