Ethirimol - analytical standard , CAS No.23947-60-6

CAS: 23947-60-6 Cat. No.: E114913 분자식: C₁₁H₁₉N₃O 분자량: 209.29 Beilstein Registry Number: 882476 EC 번호: 245-949-3

GRADE & PURITY Analytical standard

Synonyms

5-Butyl-2-(ethylamino)-4-hydroxy-6-methylpyrimidine | C18828 | Ethyrimol [ISO:French] | O-IODOHIPPURATE SODIUM 131I-LABELED FORM [MI] | AMY8987 | 5-butyl-2-ethylamino-6-methylpyrimidin-4-ol | Acetamide,2,2-dichloro-N-[(1R,2R)-2-hydroxy-1-(hydroxymethyl)-2

Storage

Room temperature

Shipped In

Normal

Specifications

동의어

5-Butyl-2-(ethylamino)-4-hydroxy-6-methylpyrimidine | C18828 | Ethyrimol [ISO:French] | O-IODOHIPPURATE SODIUM 131I-LABELED FORM [MI] | AMY8987 | 5-butyl-2-ethylamino-6-methylpyrimidin-4-ol | Acetamide,2,2-dichloro-N-[(1R,2R)-2-hydroxy-1-(hydroxymethyl)-2

사양 및 순도

analytical standard

보관 조건

Room temperature

배송

Normal

등급

분석 표준물질

이름과 식별자

Pubchem Sid

528769338

정식 스마일

CCCCC1=C(N=C(NC1=O)NCC)C

IUPAC Name

5-butyl-2-(ethylamino)-4-methyl-1H-pyrimidin-6-one

InChIKey

BBXXLROWFHWFQY-UHFFFAOYSA-N

INCHI

1S/C11H19N3O/c1-4-6-7-9-8(3)13-11(12-5-2)14-10(9)15/h4-7H2,1-3H3,(H2,12,13,14,15)

이성체 SMILES

CCCCC1=C(N=C(NC1=O)NCC)C

WGK 독일

1

RTECS

UW7380000

분자량

209.29

Beilstein

882476

Reaxy-Rn

1572438

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1572438&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 분류: Diazines
• Subclass: Pyrimidines and pyrimidine derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Hydroxypyrimidines
• Alternative Parents: Hydropyrimidines Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Hydroxypyrimidine - Hydropyrimidine - Heteroaromatic compound - Azacycle - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Aromatic heteromonocyclic compound
• 설명: This compound belongs to the class of organic compounds known as hydroxypyrimidines. These are organic compounds containing a hydroxyl group attached to a pyrimidine ring. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions.
• External Descriptors: Pyrimidine fungicides

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

관련 대상(비인간)

Trypanosoma cruzi (99888 Activities)

Explore this target

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

L6 (7924 Activities)

Explore this target

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

작용 메커니즘

화학 및 물리적 특성

• 녹는점(°C): 159-160°C
• 분자량: 209.290 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 5
• Exact Mass: 209.153 Da
• Monoisotopic Mass: 209.153 Da
• Topological Polar Surface Area: 53.500 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 305.000
• 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