GRADE & PURITY ≥97%

Synonyms

5-benzylidenepyrimidine-2,4,6(1H,3H,5H)-trione | (5Z)-5-benzylidene-2,6-dihydroxypyrimidin-4(5H)-one | BIM-0032393.P001 | NSC179809 | NSC-179809 | 2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-(phenylmethylene)- | 5-BENZYLIDENE-PYRIMIDINE-2,4,6-TRIONE | benzylidene

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

5-benzylidenepyrimidine-2, 4, 6(1H, 3H, 5H)-trione | (5Z)-5-benzylidene-2, 6-dihydroxypyrimidin-4(5H)-one | BIM-0032393.P001 | NSC179809 | NSC-179809 | 2, 4, 6(1H, 3H, 5H)-Pyrimidinetrione, 5-(phenylmethylene)- | 5-BENZYLIDENE-PYRIMIDINE-2, 4, 6-TRIONE | benzylidene

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 488188922
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488188922
• Canonical Smiles: C1=CC=C(C=C1)C=C2C(=O)NC(=O)NC2=O
• IUPAC Name: 5-benzylidene-1,3-diazinane-2,4,6-trione
• InChIKey: CMWDWOZYVQQAMI-UHFFFAOYSA-N
• INCHI: 1S/C11H8N2O3/c14-9-8(10(15)13-11(16)12-9)6-7-4-2-1-3-5-7/h1-6H,(H2,12,13,14,15,16)
• Isomeric SMILES: C1=CC=C(C=C1)C=C2C(=O)NC(=O)NC2=O
• Molecular Weight: 216.2
• Reaxy-Rn: 14420
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=14420&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazines
      • Subclass Pyrimidines and pyrimidine derivatives
        • Level5 Pyrimidones
          • Level6 Barbituric acid derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazines
• Subclass: Pyrimidines and pyrimidine derivatives
• Intermediate Tree Nodes: Pyrimidones
• Direct Parent: Barbituric acid derivatives
• Alternative Parents: N-acyl ureas Diazinanes Benzene and substituted derivatives Dicarboximides Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Barbiturate - Ureide - N-acyl urea - Monocyclic benzene moiety - 1,3-diazinane - Benzenoid - Dicarboximide - Urea - Carbonic acid derivative - Carboxylic acid derivative - Azacycle - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Carbonyl group - Organic oxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as barbituric acid derivatives. These are compounds containing a perhydropyrimidine ring substituted at C-2, -4 and -6 by oxo groups.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Associated Targets(Human)

METAP1 Tchem Methionine aminopeptidase 1 (614 Activities)

Discover Target: METAP1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Associated Targets(non-human)

Candida albicans (78123 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Nakaseomyces glabratus (9108 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 216.190 g/mol
• XLogP3: 1.000
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 216.053 Da
• Monoisotopic Mass: 216.053 Da
• Topological Polar Surface Area: 75.300 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 345.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1