2-chloro-5-methyl-1H,4H,5H-pyrrolo[3,2-d]pyrimidin-4-one - ≥97% , CAS No.129872-84-0

CAS: 129872-84-0 Cat. No.: C173255 Molecular Weight: 183.6

GRADE & PURITY ≥97%

Synonyms

2-Chloro-5-methyl-3H-pyrrolo[3,2-d]pyrimidin-4-one | P14162 | MFCD17018620 | 2-Chloro-5-methyl-1H-pyrrolo[3,2-d]pyrimidin-4(5H)-one | AMY33591 | AKOS016006186 | SB10962 | AS-33893 | 2-chloro-5-methyl-1H-pyrrolo[3,2-d]pyrimidin-4-one | 2-chloro-5-methyl-1H

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

2-Chloro-5-methyl-3H-pyrrolo[3, 2-d]pyrimidin-4-one | P14162 | MFCD17018620 | 2-Chloro-5-methyl-1H-pyrrolo[3, 2-d]pyrimidin-4(5H)-one | AMY33591 | AKOS016006186 | SB10962 | AS-33893 | 2-chloro-5-methyl-1H-pyrrolo[3, 2-d]pyrimidin-4-one | 2-chloro-5-methyl-1H

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CN1C=CC2=C1C(=O)NC(=N2)Cl
• IUPAC Name: 2-chloro-5-methyl-3H-pyrrolo[3,2-d]pyrimidin-4-one
• InChIKey: BOPHQDOBIRBJOS-UHFFFAOYSA-N
• INCHI: 1S/C7H6ClN3O/c1-11-3-2-4-5(11)6(12)10-7(8)9-4/h2-3H,1H3,(H,9,10,12)
• Isomeric SMILES: CN1C=CC2=C1C(=O)NC(=N2)Cl
• Molecular Weight: 183.6
• Reaxy-Rn: 4183218
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=4183218&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyrrolopyrimidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyrrolopyrimidines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyrrolopyrimidines
• Alternative Parents: Pyrimidones 2-halopyrimidines N-methylpyrroles Aryl chlorides Vinylogous amides Heteroaromatic compounds Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Pyrrolopyrimidine - 2-halopyrimidine - Halopyrimidine - Pyrimidone - Aryl chloride - Aryl halide - N-methylpyrrole - Pyrimidine - Substituted pyrrole - Heteroaromatic compound - Pyrrole - Vinylogous amide - Azacycle - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Organic nitrogen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as pyrrolopyrimidines. These are compounds containing a pyrrolopyrimidine moiety, which consists of a pyrrole ring fused to a pyrimidine. Pyrrole is 5-membered ring consisting of four carbon atoms and one nitrogen 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: 183.590 g/mol
• XLogP3: 0.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 183.02 Da
• Monoisotopic Mass: 183.02 Da
• Topological Polar Surface Area: 46.400 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 253.000
• 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