EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	WK6PPB5XYB
EPA CompTox	DTXSID50187416

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

WK6PPB5XYB

EPA CompTox

DTXSID50187416


InChI Key	LBCVUPDGXGLZNM-UHFFFAOYSA-N
Smiles	CC(C)(CN)CN1CCCN(CC(C)(C)CN)C1=O
InChI	InChI=1S/C14H30N4O/c1-13(2,8-15)10-17-6-5-7-18(12(17)19)11-14(3,4)9-16/h5-11,15-16H2,1-4H3

InChI Key

LBCVUPDGXGLZNM-UHFFFAOYSA-N

Smiles

CC(C)(CN)CN1CCCN(CC(C)(C)CN)C1=O

InChI

InChI=1S/C14H30N4O/c1-13(2,8-15)10-17-6-5-7-18(12(17)19)11-14(3,4)9-16/h5-11,15-16H2,1-4H3

Property Name	Value
Molecular Formula	C14H30N4O1
Molecular Weight	270.24
AlogP	1.08
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	6.0
Polar Surface Area	75.59
Heavy Atoms	19.0

Property Name

Value

Molecular Formula

C14H30N4O1

Molecular Weight

270.24

AlogP

1.08

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

6.0

Polar Surface Area

75.59

Heavy Atoms

19.0

Resources	Reference
CAS NUMBER	33739-99-0
NORMAN SUSDAT
FDA SRS	WK6PPB5XYB
PubChem	118545
ChemSpider	105949.0

Resources

Reference

CAS NUMBER

33739-99-0

NORMAN SUSDAT

FDA SRS

WK6PPB5XYB

PubChem

118545

ChemSpider

105949.0

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

1,3-BIS(3-AMINO-2,2-DIMETHYLPROPYL)TETRAHYDRO-1H-PYRIMIDIN-2-ONE

Structure

Physicochemical Descriptors

Cross References