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ethyl 2-cyclopropyl-4-(3-methyl-2,5-dioxo-2H-pyrrol-1(5H)-ylamino)pyrimidine-5-carboxylate

PubChem CID
44289723
Structure
ethyl 2-cyclopropyl-4-(3-methyl-2,5-dioxo-2H-pyrrol-1(5H)-ylamino)pyrimidine-5-carboxylate_small.png
ethyl 2-cyclopropyl-4-(3-methyl-2,5-dioxo-2H-pyrrol-1(5H)-ylamino)pyrimidine-5-carboxylate_3D_Structure.png
Molecular Formula
Synonyms
  • CHEMBL413028
  • BDBM50090432
  • ethyl 2-cyclopropyl-4-(3-methyl-2,5-dioxo-2H-pyrrol-1(5H)-ylamino)pyrimidine-5-carboxylate
  • 2-Cyclopropyl-4-(3-methyl-2,5-dioxo-2,5-dihydro-pyrrol-1-ylamino)-pyrimidine-5-carboxylic acid ethyl ester
Molecular Weight
316.31 g/mol
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Dates
  • Create:
    2009-11-19
  • Modify:
    2024-12-28

1 Structures

1.1 2D Structure

Chemical Structure Depiction
ethyl 2-cyclopropyl-4-(3-methyl-2,5-dioxo-2H-pyrrol-1(5H)-ylamino)pyrimidine-5-carboxylate.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

ethyl 2-cyclopropyl-4-[(3-methyl-2,5-dioxopyrrol-1-yl)amino]pyrimidine-5-carboxylate
Computed by Lexichem TK 2.7.0 (PubChem release 2024.11.20)

2.1.2 InChI

InChI=1S/C15H16N4O4/c1-3-23-15(22)10-7-16-12(9-4-5-9)17-13(10)18-19-11(20)6-8(2)14(19)21/h6-7,9H,3-5H2,1-2H3,(H,16,17,18)
Computed by InChI 1.07.0 (PubChem release 2024.11.20)

2.1.3 InChIKey

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

2.1.4 SMILES

CCOC(=O)C1=CN=C(N=C1NN2C(=O)C=C(C2=O)C)C3CC3
Computed by OEChem 2.3.0 (PubChem release 2024.11.20)

2.2 Molecular Formula

C15H16N4O4
Computed by PubChem 2.2 (PubChem release 2024.11.20)

2.3 Other Identifiers

2.3.1 ChEMBL ID

2.3.2 Nikkaji Number

2.4 Synonyms

2.4.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
316.31 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
XLogP3-AA
Property Value
1.7
Reference
Computed by XLogP3 3.0 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Donor Count
Property Value
1
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Acceptor Count
Property Value
7
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Rotatable Bond Count
Property Value
6
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Exact Mass
Property Value
316.11715500 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Monoisotopic Mass
Property Value
316.11715500 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Topological Polar Surface Area
Property Value
101Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Heavy Atom Count
Property Value
23
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
558
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 2010.07.16)

5 Literature

5.1 Consolidated References

6 Biological Test Results

6.1 BioAssay Results

7 Classification

7.1 ChEMBL Target Tree

7.2 MolGenie Organic Chemistry Ontology

8 Information Sources

CONTENTS