EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	82Y473840Y
EPA CompTox	DTXSID1058210

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

82Y473840Y

EPA CompTox

DTXSID1058210


InChI Key	GOWLARCWZRESHU-AQTBWJFISA-N
Smiles	CC(=NNc1nc(C)cc(C)n1)c1c(C)cccc1
InChI	InChI=1S/C15H18N4/c1-10-7-5-6-8-14(10)13(4)18-19-15-16-11(2)9-12(3)17-15/h5-9H,1-4H3,(H,16,17,19)/b18-13+

InChI Key

GOWLARCWZRESHU-AQTBWJFISA-N

Smiles

CC(=NNc1nc(C)cc(C)n1)c1c(C)cccc1

InChI

InChI=1S/C15H18N4/c1-10-7-5-6-8-14(10)13(4)18-19-15-16-11(2)9-12(3)17-15/h5-9H,1-4H3,(H,16,17,19)/b18-13+

Property Name	Value
Molecular Formula	C15H18N4
Molecular Weight	254.15
AlogP	3.24
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	50.17
Heavy Atoms	19.0

Property Name

Value

Molecular Formula

C15H18N4

Molecular Weight

254.15

AlogP

3.24

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

3.0

Polar Surface Area

50.17

Heavy Atoms

19.0

Resources	Reference
CAS NUMBER	89269-64-7
NORMAN SUSDAT
FDA SRS	82Y473840Y
PubChem	9013425
ChemSpider	7304099.0

Resources

Reference

CAS NUMBER

89269-64-7

NORMAN SUSDAT

FDA SRS

82Y473840Y

PubChem

9013425

ChemSpider

7304099.0

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

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

Last update: Monday, 3 November 2025

FERIMZONE

Structure

Physicochemical Descriptors

Cross References