1-(3-tert-Butyl-5-iodo-4-methoxyphenyl)pyrimidine-2，4-dione - ≥95% , CAS No.1132940-53-4

CAS: 1132940-53-4 Cat. No.: P734212 Molecular Weight: 400.22 EC Number: 800-476-7 PubChem CID: 57493877

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC(C)(C)C1=C(C(=CC(=C1)N2C=CC(=O)NC2=O)I)OC
• IUPAC Name: 1-(3-tert-butyl-5-iodo-4-methoxyphenyl)pyrimidine-2,4-dione
• InChIKey: RFAABRLZVLYULW-UHFFFAOYSA-N
• INCHI: 1S/C15H17IN2O3/c1-15(2,3)10-7-9(8-11(16)13(10)21-4)18-6-5-12(19)17-14(18)20/h5-8H,1-4H3,(H,17,19,20)
• Isomeric SMILES: CC(C)(C)C1=C(C(=CC(=C1)N2C=CC(=O)NC2=O)I)OC
• PubChem CID: 57493877
• Molecular Weight: 400.22

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Aniline and substituted anilines

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Aniline and substituted anilines
• Intermediate Tree Nodes: Not available
• Direct Parent: Methoxyanilines
• Alternative Parents: Phenylpropanes Anisoles Phenoxy compounds Methoxybenzenes Alkyl aryl ethers Pyrimidones Iodobenzenes Aryl iodides Hydropyrimidines Vinylogous amides Heteroaromatic compounds Ureas Lactams Azacyclic compounds Organoiodides Organonitrogen compounds Hydrocarbon derivatives Organopnictogen compounds Organic oxides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpropane - Methoxyaniline - Anisole - Phenol ether - Phenoxy compound - Methoxybenzene - Halobenzene - Iodobenzene - Pyrimidone - Alkyl aryl ether - Aryl iodide - Aryl halide - Hydropyrimidine - Pyrimidine - Heteroaromatic compound - Vinylogous amide - Urea - Lactam - Organoheterocyclic compound - Ether - Azacycle - Organonitrogen compound - Organoiodide - Organohalogen compound - Organopnictogen compound - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as methoxyanilines. These are organic compound containing an aniline group substituted at one or more positions by a methoxy group.
• 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: 400.210 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 400.028 Da
• Monoisotopic Mass: 400.028 Da
• Topological Polar Surface Area: 58.600 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 458.000
• 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