EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	VMU38V6973
EPA CompTox	DTXSID50212459

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

VMU38V6973

EPA CompTox

DTXSID50212459


InChI Key	NLKHCTSHGBTJTH-UHFFFAOYSA-N
Smiles	C1(=C(NC(=NC1=O)N)N)Br
InChI	InChI=1S/C4H5BrN4O/c5-1-2(6)8-4(7)9-3(1)10/h(H5,6,7,8,9,10)

InChI Key

NLKHCTSHGBTJTH-UHFFFAOYSA-N

Smiles

C1(=C(NC(=NC1=O)N)N)Br

InChI

InChI=1S/C4H5BrN4O/c5-1-2(6)8-4(7)9-3(1)10/h(H5,6,7,8,9,10)

Property Name	Value
Molecular Formula	C4H5Br1N4O1
Molecular Weight	203.96
AlogP	-0.06
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	4.0
Polar Surface Area	98.78
Heavy Atoms	10.0

Property Name

Value

Molecular Formula

C4H5Br1N4O1

Molecular Weight

203.96

AlogP

-0.06

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

4.0

Polar Surface Area

98.78

Heavy Atoms

10.0

Resources	Reference
CAS NUMBER	6312-72-7
NORMAN SUSDAT
FDA SRS	VMU38V6973
PubChem	80577
ChemSpider	72768.0

Resources

Reference

CAS NUMBER

6312-72-7

NORMAN SUSDAT

FDA SRS

VMU38V6973

PubChem

80577

ChemSpider

72768.0

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

2,6-DIAMINO-5-BROMO-1H-PYRIMIDIN-4-ONE

Structure

Physicochemical Descriptors

Cross References