(1S,4R)-4-[(2,5-Diamino-6-chloro-4-pyrimidinyl)amino]-2-cyclopentene-1-methanol , CAS No.141271-11-6

CAS: 141271-11-6 Cat. No.: S952233 Molecular Weight: 255.7 PubChem CID: 11459511

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1C(C=CC1NC2=C(C(=NC(=N2)N)Cl)N)CO
• IUPAC Name: [(1S,4R)-4-[(2,5-diamino-6-chloropyrimidin-4-yl)amino]cyclopent-2-en-1-yl]methanol
• InChIKey: RNURTQFRFNOOPJ-RITPCOANSA-N
• INCHI: 1S/C10H14ClN5O/c11-8-7(12)9(16-10(13)15-8)14-6-2-1-5(3-6)4-17/h1-2,5-6,17H,3-4,12H2,(H3,13,14,15,16)/t5-,6+/m1/s1
• Isomeric SMILES: C1[C@@H](C=C[C@@H]1NC2=C(C(=NC(=N2)N)Cl)N)CO
• PubChem CID: 11459511
• Molecular Weight: 255.7

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: Halopyrimidines
• Alternative Parents: Secondary alkylarylamines Imidolactams Heteroaromatic compounds Propargyl-type 1,3-dipolar organic compounds Dialkylamines Carboximidamides Azacyclic compounds Organopnictogen compounds Organochlorides Monoalkylamines Hydrocarbon derivatives Alcohols and polyols
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Secondary aliphatic/aromatic amine - Halopyrimidine - Imidolactam - Heteroaromatic compound - Azacycle - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Carboximidamide - Secondary amine - Secondary aliphatic amine - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Primary amine - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Primary aliphatic amine - Amine - Alcohol - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as halopyrimidines. These are aromatic compounds containing a halogen atom linked 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: 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: 255.700 g/mol
• XLogP3: 0.600
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 255.089 Da
• Monoisotopic Mass: 255.089 Da
• Topological Polar Surface Area: 110.000 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 290.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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