EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID30632419

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID30632419


InChI Key	WDZLEQOJJCXUSW-UHFFFAOYSA-N
Smiles	COc1cc(Cc2cnc(N)[n+]([O-])c2N)cc(OC)c1OC
InChI	InChI=1S/C14H18N4O4/c1-20-10-5-8(6-11(21-2)12(10)22-3)4-9-7-17-14(16)18(19)13(9)15/h5-7H,4,15H2,1-3H3,(H2,16,17)

InChI Key

WDZLEQOJJCXUSW-UHFFFAOYSA-N

Smiles

COc1cc(Cc2cnc(N)[n+]([O-])c2N)cc(OC)c1OC

InChI

InChI=1S/C14H18N4O4/c1-20-10-5-8(6-11(21-2)12(10)22-3)4-9-7-17-14(16)18(19)13(9)15/h5-7H,4,15H2,1-3H3,(H2,16,17)

Property Name	Value
Molecular Formula	C14H18N4O4
Molecular Weight	306.13
AlogP	0.33
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	5.0
Polar Surface Area	120.29
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C14H18N4O4

Molecular Weight

306.13

AlogP

0.33

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

5.0

Polar Surface Area

120.29

Heavy Atoms

22.0

Resources	Reference
CAS NUMBER	27653-67-4
NORMAN SUSDAT
ChemSpider	57569204.0

Resources

Reference

CAS NUMBER

27653-67-4

NORMAN SUSDAT

ChemSpider

57569204.0

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

6-AMINO-2-IMINO-5-[(3,4,5-TRIMETHOXYPHENYL)METHYL]PYRIMIDIN-1(2H)-OL

Structure

Physicochemical Descriptors

Cross References