Aditoprime - Moligand™,≥98% , CAS No.56066-63-8

CAS: 56066-63-8 Cat. No.: A1345474 Molecular Weight: 303.36

GRADE & PURITY Moligand™, ≥98%

Synonyms

Aditoprim | 5-(4-(Dimethylamino)-3,5-dimethoxybenzyl)pyrimidine-2,4-diamine

Storage

Store at -20°C,Argon charged,Desiccated

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

Aditoprim | 5-(4-(Dimethylamino)-3, 5-dimethoxybenzyl)pyrimidine-2, 4-diamine

Specifications & Purity

Moligand™, ≥98%

Storage

Store at -20°C, Argon charged, Desiccated

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Grade

Moligand™

Action Type

INHIBITOR

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CN(C)C1=C(C=C(C=C1OC)CC2=CN=C(N=C2N)N)OC
• IUPAC Name: 5-[[4-(dimethylamino)-3,5-dimethoxyphenyl]methyl]pyrimidine-2,4-diamine
• InChIKey: QBQMXWZTRRWPGK-UHFFFAOYSA-N
• INCHI: 1S/C15H21N5O2/c1-20(2)13-11(21-3)6-9(7-12(13)22-4)5-10-8-18-15(17)19-14(10)16/h6-8H,5H2,1-4H3,(H4,16,17,18,19)
• Molecular Weight: 303.36

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Methoxybenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Methoxybenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Dimethoxybenzenes
• Alternative Parents: Methoxyanilines Aminophenyl ethers Phenoxy compounds Dialkylarylamines Anisoles Aminopyrimidines and derivatives Alkyl aryl ethers Imidolactams Heteroaromatic compounds Azacyclic compounds Primary amines Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: M-dimethoxybenzene - Dimethoxybenzene - Aminophenyl ether - Methoxyaniline - Phenoxy compound - Anisole - Phenol ether - Aniline or substituted anilines - Dialkylarylamine - Tertiary aliphatic/aromatic amine - Alkyl aryl ether - Aminopyrimidine - Pyrimidine - Imidolactam - Heteroaromatic compound - Tertiary amine - Ether - Azacycle - Organoheterocyclic compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Organopnictogen compound - Primary amine - Amine - Organic oxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as dimethoxybenzenes. These are organic aromatic compounds containing a monocyclic benzene moiety carrying exactly two methoxy groups.
• 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

• Sensitivity: Moisture sensitive
• Molecular Weight: 303.360 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 5
• Exact Mass: 303.17 Da
• Monoisotopic Mass: 303.17 Da
• Topological Polar Surface Area: 99.500 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 330.000
• 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