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4-methyl-5，8，10-triazabicyclo[4.4.0]deca-2，4，11-triene-7，9-dione - ≥95%, high purity , CAS No.2499-96-9
Basic Description
Specifications & Purity
≥95%
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organoheterocyclic compounds
Class
Pyridopyrimidines
Subclass
Not available
Intermediate Tree Nodes
Not available
Direct Parent
Pyridopyrimidines
Alternative Parents
Pyrimidones Methylpyridines Vinylogous amides Heteroaromatic compounds Ureas Lactams Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
Pyridopyrimidine - Pyrimidone - Methylpyridine - Pyridine - Pyrimidine - Heteroaromatic compound - Vinylogous amide - Urea - Lactam - Azacycle - Hydrocarbon derivative - Organic oxygen compound - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Organic oxide - Aromatic heteropolycyclic compound
Description
This compound belongs to the class of organic compounds known as pyridopyrimidines. These are compounds containing a pyridopyrimidine, which consists of a pyridine fused to a pyrimidine. Pyridine is 6-membered ring consisting of five carbon atoms and a 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.
Names and Identifiers
IUPAC Name
6-methyl-1H-pyrido[3,2-d]pyrimidine-2,4-dione
INCHI
InChI=1S/C8H7N3O2/c1-4-2-3-5-6(9-4)7(12)11-8(13)10-5/h2-3H,1H3,(H2,10,11,12,13)
InChIKey
IBBXYTONEVNZLD-UHFFFAOYSA-N
Smiles
CC1=NC2=C(C=C1)NC(=O)NC2=O
Isomeric SMILES
CC1=NC2=C(C=C1)NC(=O)NC2=O
PubChem CID
273240
Molecular Weight
177.16
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
177.160 g/mol
XLogP3
0.100
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
3
Rotatable Bond Count
0
Exact Mass
177.054 Da
Monoisotopic Mass
177.054 Da
Topological Polar Surface Area
71.100 Ų
Heavy Atom Count
13
Formal Charge
0
Complexity
254.000
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
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