Name: pyrimidine-4-carboxamide - ≥97% , CAS No.28648-86-4
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Taxonomic Classification

Taxonomy Tree

Kingdom	Organic compounds
Superclass	Organoheterocyclic compounds
Clase	Diazines
Subclass	Pyrimidines and pyrimidine derivatives
Intermediate Tree Nodes	Pyrimidinecarboxylic acids and derivatives
Direct Parent	Pyrimidinecarboxamides
Alternative Parents	2-heteroaryl carboxamides Heteroaromatic compounds Primary carboxylic acid amides Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
Molecular Framework	Aromatic heteromonocyclic compounds
Substituents	Pyrimidinecarboxamide - 2-heteroaryl carboxamide - Heteroaromatic compound - Primary carboxylic acid amide - Carboxamide group - Azacycle - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Aromatic heteromonocyclic compound
Descripción	This compound belongs to the class of organic compounds known as pyrimidinecarboxamides. These are compounds containing a pyrimidine ring which bears a carboxamide.
External Descriptors	Not available
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

Estructura 3D

Certificados (CoA, COO, BSE/TSE y tabla de análisis)

C of A & Other Certificates(BSE/TSE, COO):

Analytical Chart:

Propiedades químicas y físicas

Peso molecular	123.110 g/mol
XLogP3	-0.700
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	1
Exact Mass	123.043 Da
Monoisotopic Mass	123.043 Da
Topological Polar Surface Area	68.900 Å²
Heavy Atom Count	9
Formal Charge	0
Complexity	115.000
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

Calculadoras de soluciones

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Reseñas

Sonrisas canónicas	C1=CN=CN=C1C(=O)N
IUPAC Name	pyrimidine-4-carboxamide
InChIKey	HKSQZEGSMBFHGC-UHFFFAOYSA-N
INCHI	1S/C5H5N3O/c6-5(9)4-1-2-7-3-8-4/h1-3H,(H2,6,9)
Isómeros SMILES	C1=CN=CN=C1C(=O)N
CAS alternativo	28648-86-4
PubChem CID	17861762
Peso molecular	123.11

pyrimidine-4-carboxamide - ≥97% , CAS No.28648-86-4

Specifications