6-(Methylthio)pyrimido[5,4-d]pyrimidin-4(1H)-one - ≥95% , CAS No.98550-19-7

CAS: 98550-19-7 Cat. No.: M196147 Molecular Weight: 194.21

GRADE & PURITY ≥95%

Synonyms

98550-19-7|6-(METHYLTHIO)PYRIMIDO[5,4-D]PYRIMIDIN-4(1H)-ONE|6-(METHYLTHIO)PYRIMIDO[5,4-D]PYRIMIDIN-4(3H)-ONE|2-methylsulfanyl-7H-pyrimido[5,4-d]pyrimidin-8-one|6-methylsulfanyl-1H-pyrimido[5,4-d]pyrimidin-4-one|C7H6N4OS|NSC515664|Pyrimido[5,4-d]pyrimidin-

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

98550-19-7 | 6-(METHYLTHIO)PYRIMIDO[5, 4-D]PYRIMIDIN-4(1H)-ONE | 6-(METHYLTHIO)PYRIMIDO[5, 4-D]PYRIMIDIN-4(3H)-ONE | 2-methylsulfanyl-7H-pyrimido[5, 4-d]pyrimidin-8-one | 6-methylsulfanyl-1H-pyrimido[5, 4-d]pyrimidin-4-one | C7H6N4OS | NSC515664 | Pyrimido[5, 4-d]pyrimidin-

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CSC1=NC=C2C(=N1)C(=O)NC=N2
• IUPAC Name: 2-methylsulfanyl-7H-pyrimido[5,4-d]pyrimidin-8-one
• InChIKey: AVUWNHRPNQVSOI-UHFFFAOYSA-N
• INCHI: 1S/C7H6N4OS/c1-13-7-8-2-4-5(11-7)6(12)10-3-9-4/h2-3H,1H3,(H,9,10,12)
• Isomeric SMILES: CSC1=NC=C2C(=N1)C(=O)NC=N2
• Molecular Weight: 194.21
• Reaxy-Rn: 163051
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=163051&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organosulfur compounds
    • Class Thioethers
      • Subclass Aryl thioethers

• Kingdom: Organic compounds
• Superclass: Organosulfur compounds
• Class: Thioethers
• Subclass: Aryl thioethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Aryl thioethers
• Alternative Parents: Pyrimidones Alkylarylthioethers Vinylogous amides Heteroaromatic compounds Sulfenyl compounds Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Aryl thioether - Pyrimidone - Alkylarylthioether - Pyrimidine - Vinylogous amide - Heteroaromatic compound - Sulfenyl compound - Organoheterocyclic compound - Azacycle - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as aryl thioethers. These are organosulfur compounds containing a thioether group that is substituted by an aryl 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: 194.220 g/mol
• XLogP3: 0.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 194.026 Da
• Monoisotopic Mass: 194.026 Da
• Topological Polar Surface Area: 92.500 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 245.000
• 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