Mictine , CAS No.642-44-4

CAS: 642-44-4 Cat. No.: M333412 Formula: C₉H₁₃N₃O₂ Molecular Weight: 195.22

Synonyms

6-Amino-3-ethyl-1-(2-propenyl)-2,4(1H,3H-)-pyrimidinedione | Aminometradina [INN-Spanish] | Mictine | 1-allyl-6-amino-3-ethylpyrimidine-2,4(1H,3H)-dione | Aminometradinum [INN-Latin] | Aminometradine [INN:BAN] | SR-01000944974-1 | S.C. 3497 | Alacil | SR-

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

6-Amino-3-ethyl-1-(2-propenyl)-2,4(1H,3H-)-pyrimidinedione | Aminometradina [INN-Spanish] | Mictine | 1-allyl-6-amino-3-ethylpyrimidine-2,4(1H,3H)-dione | Aminometradinum [INN-Latin] | Aminometradine [INN:BAN] | SR-01000944974-1 | S.C. 3497 | Alacil | SR-

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: CCN1C(=O)C=C(N(C1=O)CC=C)N
• IUPAC Name: 6-amino-3-ethyl-1-prop-2-enylpyrimidine-2,4-dione
• InChIKey: NGXUUAFYUCOICP-UHFFFAOYSA-N
• INCHI: 1S/C9H13N3O2/c1-3-5-12-7(10)6-8(13)11(4-2)9(12)14/h3,6H,1,4-5,10H2,2H3
• Isomeric SMILES: CCN1C(=O)C=C(N(C1=O)CC=C)N
• Molecular Weight: 195.22
• Reaxy-Rn: 175533
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=175533&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazines
      • Subclass Pyrimidines and pyrimidine derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazines
• Subclass: Pyrimidines and pyrimidine derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyrimidones
• Alternative Parents: Aminopyrimidines and derivatives Hydropyrimidines Vinylogous amides Heteroaromatic compounds Ureas Lactams Azacyclic compounds Primary amines Organopnictogen compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aminopyrimidine - Pyrimidone - Hydropyrimidine - Vinylogous amide - Heteroaromatic compound - Lactam - Urea - Azacycle - Organic oxide - Organic nitrogen compound - Organopnictogen compound - Primary amine - Organooxygen compound - Organonitrogen compound - Amine - Organic oxygen compound - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as pyrimidones. These are compounds that contain a pyrimidine ring, which bears a ketone. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions.
• 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

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 195.220 g/mol
• XLogP3: -0.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 195.101 Da
• Monoisotopic Mass: 195.101 Da
• Topological Polar Surface Area: 66.600 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 309.000
• 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 are the CAS number, molecular formula and molecular weight?

The CAS Number is 642-44-4, the molecular formula is C9H13N3O2, and the molecular weight is 195.22 g/mol. InChIKey NGXUUAFYUCOICP-UHFFFAOYSA-N.

How should this product be stored?

Store at room temperature.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

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.