An official website of the United States government

4-((6-Amino-1-(4-fluorophenyl)-3-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)carbamoyl)-1,2-phenylene diacetate

PubChem CID
45118899
Structure
4-((6-Amino-1-(4-fluorophenyl)-3-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)carbamoyl)-1,2-phenylene diacetate_small.png
4-((6-Amino-1-(4-fluorophenyl)-3-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)carbamoyl)-1,2-phenylene diacetate_3D_Structure.png
Molecular Formula
Synonyms
  • 176379-13-8
  • 4-((6-Amino-1-(4-fluorophenyl)-3-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)carbamoyl)-1,2-phenylene diacetate
  • 4-{[6-Amino-1-(4-fluorophenyl)-3-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl]carbamoyl}-1,2-phenylene diacetate
  • DTXSID50668836
Molecular Weight
470.4 g/mol
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Dates
  • Create:
    2010-04-23
  • Modify:
    2025-01-18

1 Structures

1.1 2D Structure

Chemical Structure Depiction
4-((6-Amino-1-(4-fluorophenyl)-3-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)carbamoyl)-1,2-phenylene diacetate.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

[2-acetyloxy-4-[[6-amino-1-(4-fluorophenyl)-3-methyl-2,4-dioxopyrimidin-5-yl]carbamoyl]phenyl] acetate
Computed by Lexichem TK 2.7.0 (PubChem release 2024.11.20)

2.1.2 InChI

InChI=1S/C22H19FN4O7/c1-11(28)33-16-9-4-13(10-17(16)34-12(2)29)20(30)25-18-19(24)27(22(32)26(3)21(18)31)15-7-5-14(23)6-8-15/h4-10H,24H2,1-3H3,(H,25,30)
Computed by InChI 1.07.0 (PubChem release 2024.11.20)

2.1.3 InChIKey

MCQRZGAVTAWVNO-UHFFFAOYSA-N
Computed by InChI 1.07.0 (PubChem release 2024.11.20)

2.1.4 SMILES

CC(=O)OC1=C(C=C(C=C1)C(=O)NC2=C(N(C(=O)N(C2=O)C)C3=CC=C(C=C3)F)N)OC(=O)C
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C22H19FN4O7
Computed by PubChem 2.2 (PubChem release 2024.11.20)

2.3 Other Identifiers

2.3.1 CAS

176379-13-8

2.3.2 DSSTox Substance ID

2.3.3 Wikidata

2.4 Synonyms

2.4.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
470.4 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
XLogP3-AA
Property Value
1.1
Reference
Computed by XLogP3 3.0 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Donor Count
Property Value
2
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Acceptor Count
Property Value
9
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Rotatable Bond Count
Property Value
7
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Exact Mass
Property Value
470.12377712 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Monoisotopic Mass
Property Value
470.12377712 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Topological Polar Surface Area
Property Value
148 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Heavy Atom Count
Property Value
34
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
900
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2021.10.14)

5 Chemical Vendors

6 Classification

6.1 PFAS and Fluorinated Organic Compounds in PubChem

7 Information Sources

  1. EPA DSSTox
    4-{[6-Amino-1-(4-fluorophenyl)-3-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl]carbamoyl}-1,2-phenylene diacetate
    https://comptox.epa.gov/dashboard/DTXSID50668836
  2. Wikidata
    4-{[6-Amino-1-(4-fluorophenyl)-3-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl]carbamoyl}-1,2-phenylene diacetate
    https://www.wikidata.org/wiki/Q82589129
  3. PubChem
CONTENTS