EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	YQ4TX8SL47
EPA CompTox	DTXSID80193767

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

YQ4TX8SL47

EPA CompTox

DTXSID80193767


InChI Key	MUEHLDAHWSCFAG-UHFFFAOYSA-N
Smiles	CN(C)c1nc(=O)c(C)c(C)[nH]1
InChI	InChI=1S/C8H13N3O/c1-5-6(2)9-8(11(3)4)10-7(5)12/h1-4H3,(H,9,10,12)

InChI Key

MUEHLDAHWSCFAG-UHFFFAOYSA-N

Smiles

CN(C)c1nc(=O)c(C)c(C)[nH]1

InChI

InChI=1S/C8H13N3O/c1-5-6(2)9-8(11(3)4)10-7(5)12/h1-4H3,(H,9,10,12)

Property Name	Value
Molecular Formula	C8H13N3O1
Molecular Weight	167.11
AlogP	0.87
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	49.25
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C8H13N3O1

Molecular Weight

167.11

AlogP

0.87

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

49.25

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	40778-16-3
NORMAN SUSDAT
FDA SRS	YQ4TX8SL47
PubChem	93225
ChemSpider	84165.0

Resources

Reference

CAS NUMBER

40778-16-3

NORMAN SUSDAT

FDA SRS

YQ4TX8SL47

PubChem

93225

ChemSpider

84165.0

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...

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Last update: Monday, 3 November 2025

2-(DIMETHYLAMINO)-5,6-DIMETHYL-1H-PYRIMIDIN-4-ONE

Structure

Physicochemical Descriptors

Cross References