2(1H)-Pyrimidinone, 4-amino-1-[(2S)-2-hydroxy-3-(triphenylmethoxy)propyl]- , CAS No.132336-30-2

CAS: 132336-30-2 Cat. No.: H1012696 PubChem CID: 14776424

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=CC=C3)OCC(CN4C=CC(=NC4=O)N)O
• IUPAC Name: 4-amino-1-[(2S)-2-hydroxy-3-trityloxypropyl]pyrimidin-2-one
• InChIKey: SCFIEAYTLMXFPD-QHCPKHFHSA-N
• INCHI: 1S/C26H25N3O3/c27-24-16-17-29(25(31)28-24)18-23(30)19-32-26(20-10-4-1-5-11-20,21-12-6-2-7-13-21)22-14-8-3-9-15-22/h1-17,23,30H,18-19H2,(H2,27,28,31)/t23-/m0/s1
• Isomeric SMILES: C1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=CC=C3)OC[C@H](CN4C=CC(=NC4=O)N)O
• PubChem CID: 14776424

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Triphenyl compounds

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Triphenyl compounds
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Triphenyl compounds
• Alternative Parents: Benzylethers Pyrimidones Aminopyrimidines and derivatives Imidolactams Hydropyrimidines Heteroaromatic compounds Secondary alcohols Dialkyl ethers Azacyclic compounds Primary amines Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Triphenyl compound - Benzylether - Aminopyrimidine - Pyrimidone - Monocyclic benzene moiety - Hydropyrimidine - Pyrimidine - Imidolactam - Heteroaromatic compound - Secondary alcohol - Azacycle - Ether - Dialkyl ether - Organoheterocyclic compound - Alcohol - Primary amine - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Amine - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as triphenyl compounds. These are aromatic compounds containing a triphenyl moiety.
• 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: 427.500 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 8
• Exact Mass: 427.19 Da
• Monoisotopic Mass: 427.19 Da
• Topological Polar Surface Area: 88.200 Ų
• Heavy Atom Count: 32
• Formal Charge: 0
• Complexity: 628.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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