EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID50716265

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID50716265


InChI Key	AQLZTHZLYFFVIJ-UHFFFAOYSA-N
Smiles	Cn1c(nc(C(=O)NCc2ccc(F)cc2)c(O)c1=O)C(C)(C)N
InChI	InChI=1S/C16H19FN4O3/c1-16(2,18)15-20-11(12(22)14(24)21(15)3)13(23)19-8-9-4-6-10(17)7-5-9/h4-7,22H,8,18H2,1-3H3,(H,19,23)

InChI Key

AQLZTHZLYFFVIJ-UHFFFAOYSA-N

Smiles

Cn1c(nc(C(=O)NCc2ccc(F)cc2)c(O)c1=O)C(C)(C)N

InChI

InChI=1S/C16H19FN4O3/c1-16(2,18)15-20-11(12(22)14(24)21(15)3)13(23)19-8-9-4-6-10(17)7-5-9/h4-7,22H,8,18H2,1-3H3,(H,19,23)

Property Name	Value
Molecular Formula	C16H19F1N4O3
Molecular Weight	334.14
AlogP	1.32
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	4.0
Polar Surface Area	113.73
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C16H19F1N4O3

Molecular Weight

334.14

AlogP

1.32

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

4.0

Polar Surface Area

113.73

Heavy Atoms

24.0

Resources	Reference
CAS NUMBER	518048-03-8
NORMAN SUSDAT
PubChem	54721880
ChemSpider	19932018.0

Resources

Reference

CAS NUMBER

518048-03-8

NORMAN SUSDAT

PubChem

54721880

ChemSpider

19932018.0

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

2-(2-AMINOPROPAN-2-YL)-N-[(4-FLUOROPHENYL)METHYL]-5-HYDROXY-1-METHYL-6-OXO-1,6-DIHYDROPYRIMIDINE-4-CARBOXAMIDE

Structure

Physicochemical Descriptors

Cross References