Methyl 2-amino-4-(3-bromophenyl)pyrimidine-5-carboxylate - ≥98% , CAS No.1133115-93-1

CAS: 1133115-93-1 Cat. No.: M179518 Molecular Weight: 308.1 PubChem CID: 46739266

GRADE & PURITY ≥98%

Synonyms

MFCD11855912 | 1133115-93-1 | BS-23599 | METHYL2-AMINO-4-(3-BROMOPHENYL)PYRIMIDINE-5-CARBOXYLATE | DTXSID20674888 | Methyl 2-amino-4-(3-bromophenyl)-pyrimidine-5-carboxylate | METHYL 2-AMINO-4-(3-BROMOPHENYL)PYRIMIDINE-5-CARBOXYLATE | SB57962 | AKOS015854

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

MFCD11855912 | 1133115-93-1 | BS-23599 | METHYL2-AMINO-4-(3-BROMOPHENYL)PYRIMIDINE-5-CARBOXYLATE | DTXSID20674888 | Methyl 2-amino-4-(3-bromophenyl)-pyrimidine-5-carboxylate | METHYL 2-AMINO-4-(3-BROMOPHENYL)PYRIMIDINE-5-CARBOXYLATE | SB57962 | AKOS015854

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Canonical Smiles: COC(=O)C1=CN=C(N=C1C2=CC(=CC=C2)Br)N
• IUPAC Name: methyl 2-amino-4-(3-bromophenyl)pyrimidine-5-carboxylate
• InChIKey: CAXSHYMFYJLHSP-UHFFFAOYSA-N
• INCHI: 1S/C12H10BrN3O2/c1-18-11(17)9-6-15-12(14)16-10(9)7-3-2-4-8(13)5-7/h2-6H,1H3,(H2,14,15,16)
• Isomeric SMILES: COC(=O)C1=CN=C(N=C1C2=CC(=CC=C2)Br)N
• PubChem CID: 46739266
• Molecular Weight: 308.1

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: Phenylpyrimidines
• Alternative Parents: Pyrimidinecarboxylic acids Bromobenzenes Aminopyrimidines and derivatives Aryl bromides Methyl esters Heteroaromatic compounds Amino acids and derivatives Azacyclic compounds Primary amines Organooxygen compounds Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 4-phenylpyrimidine - Pyrimidine-5-carboxylic acid or derivatives - Pyrimidine-5-carboxylic acid - Aminopyrimidine - Bromobenzene - Halobenzene - Aryl bromide - Aryl halide - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Methyl ester - Carboxylic acid ester - Amino acid or derivatives - Azacycle - Carboxylic acid derivative - Organooxygen compound - Organonitrogen compound - Organobromide - Organohalogen compound - Amine - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Primary amine - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpyrimidines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrimidine ring through a CC or CN bond. 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: 308.130 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 306.996 Da
• Monoisotopic Mass: 306.996 Da
• Topological Polar Surface Area: 78.100 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 303.000
• 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