6-(2,2,2-trifluoroethyl)-1H-thieno[2,3-d]pyrimidine-2,4-dione - ≥97% , CAS No.2055107-42-9

CAS: 2055107-42-9 Cat. No.: H631437 Molecular Weight: 250.2 PubChem CID: 124120103

GRADE & PURITY ≥97%

Synonyms

2055107-42-9 | 6-(2,2,2-Trifluoroethyl)thieno[2,3-d]pyrimidine-2,4-diol | 6-(2,2,2-trifluoroethyl)-1H-thieno[2,3-d]pyrimidine-2,4-dione | 6-(2,2,2-Trifluoroethyl)thieno[2,3-d]pyrimidine-2,4(1H,3H)-dione | SCHEMBL18295588 | AC5390 | MFCD31657895 | MFCD3457

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

2055107-42-9 | 6-(2, 2, 2-Trifluoroethyl)thieno[2, 3-d]pyrimidine-2, 4-diol | 6-(2, 2, 2-trifluoroethyl)-1H-thieno[2, 3-d]pyrimidine-2, 4-dione | 6-(2, 2, 2-Trifluoroethyl)thieno[2, 3-d]pyrimidine-2, 4(1H, 3H)-dione | SCHEMBL18295588 | AC5390 | MFCD31657895 | MFCD3457

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1=C(SC2=C1C(=O)NC(=O)N2)CC(F)(F)F
• IUPAC Name: 6-(2,2,2-trifluoroethyl)-1H-thieno[2,3-d]pyrimidine-2,4-dione
• InChIKey: LGVZFUJFUVQTBZ-UHFFFAOYSA-N
• INCHI: 1S/C8H5F3N2O2S/c9-8(10,11)2-3-1-4-5(14)12-7(15)13-6(4)16-3/h1H,2H2,(H2,12,13,14,15)
• PubChem CID: 124120103
• Molecular Weight: 250.2

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Thienopyrimidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Thienopyrimidines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Thienopyrimidines
• Alternative Parents: Thiophene carboxamides 2,3,5-trisubstituted thiophenes Pyrimidones N-acyl amines Vinylogous amides Heteroaromatic compounds Organic carbonic acids and derivatives Lactams Carboxylic acids and derivatives Azacyclic compounds Organosulfur compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Thienopyrimidine - 2,3,5-trisubstituted thiophene - Thiophene carboxylic acid or derivatives - Thiophene carboxamide - Pyrimidone - Pyrimidine - N-acyl-amine - Heteroaromatic compound - Vinylogous amide - Thiophene - Carbonic acid derivative - Lactam - Azacycle - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Alkyl halide - Alkyl fluoride - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as thienopyrimidines. These are heterocyclic compounds containing a thiophene ring fused to a pyrimidine ring. Thiophene is 5-membered ring consisting of four carbon atoms and one sulfur atom. 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

Chemical and Physical Properties

• Molecular Weight: 250.200 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 1
• Exact Mass: 250.002 Da
• Monoisotopic Mass: 250.002 Da
• Topological Polar Surface Area: 86.400 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 334.000
• 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