EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	1X8JI3451K
EPA CompTox	DTXSID00209293

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

1X8JI3451K

EPA CompTox

DTXSID00209293


InChI Key	APKHJGDGWQDBGM-UHFFFAOYSA-N
Smiles	COc1c(OC)cc2c(N)nc(nc2c1)N1CCNCC1
InChI	InChI=1S/C14H19N5O2/c1-20-11-7-9-10(8-12(11)21-2)17-14(18-13(9)15)19-5-3-16-4-6-19/h7-8,16H,3-6H2,1-2H3,(H2,15,17,18)

InChI Key

APKHJGDGWQDBGM-UHFFFAOYSA-N

Smiles

COc1c(OC)cc2c(N)nc(nc2c1)N1CCNCC1

InChI

InChI=1S/C14H19N5O2/c1-20-11-7-9-10(8-12(11)21-2)17-14(18-13(9)15)19-5-3-16-4-6-19/h7-8,16H,3-6H2,1-2H3,(H2,15,17,18)

Property Name	Value
Molecular Formula	C14H19N5O2
Molecular Weight	289.15
AlogP	0.47
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	3.0
Polar Surface Area	86.26
Heavy Atoms	21.0

Property Name

Value

Molecular Formula

C14H19N5O2

Molecular Weight

289.15

AlogP

0.47

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

3.0

Polar Surface Area

86.26

Heavy Atoms

21.0

Resources	Reference
CAS NUMBER	60547-97-9
NORMAN SUSDAT
FDA SRS	1X8JI3451K
PubChem	616267
ChemSpider	535598.0

Resources

Reference

CAS NUMBER

60547-97-9

NORMAN SUSDAT

FDA SRS

1X8JI3451K

PubChem

616267

ChemSpider

535598.0

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

2-(1-PIPERAZINYL)-4-AMINO-6,7-DIMETHOXYQUINAZOLINE

Structure

Physicochemical Descriptors

Cross References