cycloguanil - Moligand™ , CAS No.516-21-2

CAS: 516-21-2 Cat. No.: C609691 PubChem CID: 9049

GRADE & PURITY Moligand™

Synonyms

LS-13958 | NSC3074 | SCHEMBL140230 | 1CY | CYCLOGUANIL [WHO-DD] | GTPL10027 | WR 5473 | 1-(4-Chlorophenyl)-1,6-dihydro-6,6-dimethyl-1,3,5-triazine-2,4-diamine | 1,3,5-Triazine-2,4-diamine, 1,6-dihydro-1-(4-chlorophenyl)-6,6-dimethyl- | 4-Amino-6-p-chloroa

Storage

Room temperature

Specifications

Synonyms

LS-13958 | NSC3074 | SCHEMBL140230 | 1CY | CYCLOGUANIL [WHO-DD] | GTPL10027 | WR 5473 | 1-(4-Chlorophenyl)-1,6-dihydro-6,6-dimethyl-1,3,5-triazine-2,4-diamine | 1,3,5-Triazine-2,4-diamine, 1,6-dihydro-1-(4-chlorophenyl)-6,6-dimethyl- | 4-Amino-6-p-chloroa

Specifications & Purity

Moligand™

Storage

Room temperature

Grade

Moligand™

Names and Identifiers

• Canonical Smiles: Clc1ccc(cc1)N1C(=NC(=NC1(C)C)N)N
• IUPAC Name: 1-(4-chlorophenyl)-6,6-dimethyl-1,3,5-triazine-2,4-diamine
• InChIKey: QMNFFXRFOJIOKZ-UHFFFAOYSA-N
• INCHI: 1S/C11H14ClN5/c1-11(2)16-9(13)15-10(14)17(11)8-5-3-7(12)4-6-8/h3-6H,1-2H3,(H4,13,14,15,16)
• Isomeric SMILES: CC1(N=C(N=C(N1C2=CC=C(C=C2)Cl)N)N)C
• PubChem CID: 9049

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Triazines
      • Subclass Aminotriazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Triazines
• Subclass: Aminotriazines
• Intermediate Tree Nodes: Not available
• Direct Parent: Aminotriazines
• Alternative Parents: Chlorobenzenes Aryl chlorides 1,3,5-triazines Guanidines Propargyl-type 1,3-dipolar organic compounds Carboximidamides Azacyclic compounds Organopnictogen compounds Organochlorides Imines Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aminotriazine - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - 1,3,5-triazine - Benzenoid - Guanidine - Azacycle - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Carboximidamide - Hydrocarbon derivative - Organopnictogen compound - Organic nitrogen compound - Imine - Organohalogen compound - Organochloride - Organonitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as aminotriazines. These are organic compounds containing an amino group attached to a triazine ring.
• 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)

DHFR Tclin Dihydrofolate reductase (2 Activities)

Discover Target: DHFR

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

DHFR Tclin Dihydrofolate reductase (3072 Activities)

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Calu-3 (339 Activities)

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KB (17409 Activities)

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HeLa (62764 Activities)

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TAAR5 Tchem Trace amine-associated receptor 5 (2 Activities)

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Associated Targets(non-human)

dhfrI Dihydrofolate reductase type 1 (145 Activities)

Discover Target: dhfrI

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Escherichia coli (133304 Activities)

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Enterococcus faecium (13803 Activities)

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Lacticaseibacillus casei (578 Activities)

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Plasmodium falciparum (966862 Activities)

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Plasmodium berghei (192651 Activities)

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Human respirovirus 3 (1674 Activities)

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Influenza B virus (2113 Activities)

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Mus musculus (284745 Activities)

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Sindbis virus (1599 Activities)

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Yellow fever virus (1530 Activities)

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Vesicular stomatitis virus (4460 Activities)

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Influenza A virus (11224 Activities)

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Punta Toro virus (1491 Activities)

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Coxsackievirus B4 (2249 Activities)

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Respiratory syncytial virus (3434 Activities)

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MDCK (10148 Activities)

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Vero (26788 Activities)

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Taar1 Trace amine-associated receptor 1 (899 Activities)

Discover Target: Taar1

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Mammalian orthoreovirus 1 (1523 Activities)

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SARS-CoV-2 (38078 Activities)

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Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 251.710 g/mol
• XLogP3: 1.000
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 251.094 Da
• Monoisotopic Mass: 251.094 Da
• Topological Polar Surface Area: 80.000 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 355.000
• 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

Frequently Asked Questions

What is Moligand??

Moligand? is one of Aladdin Scientific's premium product lines, formulated for high-purity applications across multiple workflows. Compared to standard grades in the same workflow, Moligand? products typically offer tighter specifications, more rigorous QC, and stronger lot-to-lot consistency.

How should this product be stored?

Store at room temperature.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 516-21-2. InChIKey QMNFFXRFOJIOKZ-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.