EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	TJ7EA689VP
EPA CompTox	DTXSID70221604

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

TJ7EA689VP

EPA CompTox

DTXSID70221604


InChI Key	HPYGVQVYBLTAJP-UHFFFAOYSA-N
Smiles	CC(C)C1=CC=C(C=C1)N2CC3=C(C=CC(=C3)C(C)C)N=C2
InChI	InChI=1S/C20H24N2/c1-14(2)16-5-8-19(9-6-16)22-12-18-11-17(15(3)4)7-10-20(18)21-13-22/h5-11,13-15H,12H2,1-4H3

InChI Key

HPYGVQVYBLTAJP-UHFFFAOYSA-N

Smiles

CC(C)C1=CC=C(C=C1)N2CC3=C(C=CC(=C3)C(C)C)N=C2

InChI

InChI=1S/C20H24N2/c1-14(2)16-5-8-19(9-6-16)22-12-18-11-17(15(3)4)7-10-20(18)21-13-22/h5-11,13-15H,12H2,1-4H3

Property Name	Value
Molecular Formula	C20H24N2
Molecular Weight	292.19
AlogP	5.61
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	3.0
Polar Surface Area	15.6
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C20H24N2

Molecular Weight

292.19

AlogP

5.61

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

3.0

Polar Surface Area

15.6

Heavy Atoms

22.0

Resources	Reference
CAS NUMBER	71412-21-0
NORMAN SUSDAT
FDA SRS	TJ7EA689VP
PubChem	99600
ChemSpider	89984.0

Resources

Reference

CAS NUMBER

71412-21-0

NORMAN SUSDAT

FDA SRS

TJ7EA689VP

PubChem

99600

ChemSpider

89984.0

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

3,4-DIHYDRO-6-(ISOPROPYL)-3-(4-(ISOPROPYL)PHENYL)QUINAZOLINE

Structure

Physicochemical Descriptors

Cross References