EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	I21MX86B4X
EPA CompTox	DTXSID9057925

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

I21MX86B4X

EPA CompTox

DTXSID9057925


InChI Key	ITKAIUGKVKDENI-UHFFFAOYSA-N
Smiles	CCC1=C(C(=NC=N1)NCCOC2=C(C(=C(C=C2)CCOCC)C)C)Cl
InChI	InChI=1S/C20H28ClN3O2/c1-5-17-19(21)20(24-13-23-17)22-10-12-26-18-8-7-16(9-11-25-6-2)14(3)15(18)4/h7-8,13H,5-6,9-12H2,1-4H3,(H,22,23,24)

InChI Key

ITKAIUGKVKDENI-UHFFFAOYSA-N

Smiles

CCC1=C(C(=NC=N1)NCCOC2=C(C(=C(C=C2)CCOCC)C)C)Cl

InChI

InChI=1S/C20H28ClN3O2/c1-5-17-19(21)20(24-13-23-17)22-10-12-26-18-8-7-16(9-11-25-6-2)14(3)15(18)4/h7-8,13H,5-6,9-12H2,1-4H3,(H,22,23,24)

Property Name	Value
Molecular Formula	C20H28Cl1N3O2
Molecular Weight	377.19
AlogP	3.8
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	9.0
Polar Surface Area	59.5
Heavy Atoms	26.0

Property Name

Value

Molecular Formula

C20H28Cl1N3O2

Molecular Weight

377.19

AlogP

3.8

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

9.0

Polar Surface Area

59.5

Heavy Atoms

26.0

Resources	Reference
CAS NUMBER	105779-78-0
NORMAN SUSDAT
FDA SRS	I21MX86B4X
PubChem	6451139
ChemSpider	4953620.0

Resources

Reference

CAS NUMBER

105779-78-0

NORMAN SUSDAT

FDA SRS

I21MX86B4X

PubChem

6451139

ChemSpider

4953620.0

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

PYRIMIDIFEN

Structure

Physicochemical Descriptors

Cross References