EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	L4R9O0B5C5
EPA CompTox	DTXSID20223274

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

L4R9O0B5C5

EPA CompTox

DTXSID20223274


InChI Key	KEYFHYRXUHGMLW-UHFFFAOYSA-N
Smiles	CCOCc1c(N)nc(C)nc1
InChI	InChI=1S/C8H13N3O/c1-3-12-5-7-4-10-6(2)11-8(7)9/h4H,3,5H2,1-2H3,(H2,9,10,11)

InChI Key

KEYFHYRXUHGMLW-UHFFFAOYSA-N

Smiles

CCOCc1c(N)nc(C)nc1

InChI

InChI=1S/C8H13N3O/c1-3-12-5-7-4-10-6(2)11-8(7)9/h4H,3,5H2,1-2H3,(H2,9,10,11)

Property Name	Value
Molecular Formula	C8H13N3O1
Molecular Weight	167.11
AlogP	0.73
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	3.0
Polar Surface Area	61.76
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C8H13N3O1

Molecular Weight

167.11

AlogP

0.73

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

3.0

Polar Surface Area

61.76

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	73-66-5
NORMAN SUSDAT
FDA SRS	L4R9O0B5C5
PubChem	66149
ChemSpider	59536.0

Resources

Reference

CAS NUMBER

73-66-5

NORMAN SUSDAT

FDA SRS

L4R9O0B5C5

PubChem

66149

ChemSpider

59536.0

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

PYRIMIDINE, 4-AMINO-5-(ETHOXYMETHYL)-2-METHYL-

Structure

Physicochemical Descriptors

Cross References