Ethyl 2-(4-(t-BOC)piperazin-1-yl)-4-hydroxypyrimidine-5-carboxylate - ≥95% , CAS No.1065074-31-8

CAS: 1065074-31-8 Cat. No.: E179089 Molecular Weight: 352.4 EC Number: 812-322-6 PubChem CID: 46739099

GRADE & PURITY ≥95%

Synonyms

1065074-31-8 | ethyl 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-6-oxo-1H-pyrimidine-5-carboxylate | DTXSID70674732 | Ethyl 2-[4-(tert-butoxycarbonyl)piperazin-1-yl]-6-oxo-1,6-dihydropyrimidine-5-carboxylate | Ethyl 2-(4-(tert-butoxycarbonyl)pi

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

1065074-31-8 | ethyl 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-6-oxo-1H-pyrimidine-5-carboxylate | DTXSID70674732 | Ethyl 2-[4-(tert-butoxycarbonyl)piperazin-1-yl]-6-oxo-1, 6-dihydropyrimidine-5-carboxylate | Ethyl 2-(4-(tert-butoxycarbonyl)pi

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CCOC(=O)C1=CN=C(NC1=O)N2CCN(CC2)C(=O)OC(C)(C)C
• IUPAC Name: ethyl 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-6-oxo-1H-pyrimidine-5-carboxylate
• InChIKey: QKKFACJXVJWDAL-UHFFFAOYSA-N
• INCHI: 1S/C16H24N4O5/c1-5-24-13(22)11-10-17-14(18-12(11)21)19-6-8-20(9-7-19)15(23)25-16(2,3)4/h10H,5-9H2,1-4H3,(H,17,18,21)
• Isomeric SMILES: CCOC(=O)C1=CN=C(NC1=O)N2CCN(CC2)C(=O)OC(C)(C)C
• PubChem CID: 46739099
• Molecular Weight: 352.4

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazinanes
      • Subclass Piperazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazinanes
• Subclass: Piperazines
• Intermediate Tree Nodes: Not available
• Direct Parent: N-arylpiperazines
• Alternative Parents: Pyrimidinecarboxylic acids Piperazine carboxylic acids Hydropyrimidine carboxylic acids and derivatives Dialkylarylamines Pyrimidones Aminopyrimidines and derivatives Vinylogous amides Heteroaromatic compounds Carbamate esters Lactams Carboxylic acid esters Azacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: N-arylpiperazine - Hydropyrimidine carboxylic acid derivative - Piperazine-1-carboxylic acid - Pyrimidine-5-carboxylic acid - Pyrimidine-5-carboxylic acid or derivatives - Dialkylarylamine - Pyrimidone - Aminopyrimidine - Pyrimidine - Hydropyrimidine - Heteroaromatic compound - Vinylogous amide - Carbamic acid ester - Carboxylic acid ester - Tertiary amine - Amino acid or derivatives - Lactam - Azacycle - Carboxylic acid derivative - Amine - Organic nitrogen compound - Organic oxide - Carbonyl group - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as n-arylpiperazines. These are organic compounds containing a piperazine ring where the nitrogen ring atom carries 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: 352.390 g/mol
• XLogP3: 0.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 6
• Exact Mass: 352.175 Da
• Monoisotopic Mass: 352.175 Da
• Topological Polar Surface Area: 101.000 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 613.000
• 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