CAS 5305-40-8 | 4,6-Dichloropyrimidine-5-carbaldehyde | CAS Number 5305-40-8

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5305-40-8 | 4,6-Dichloropyrimidine-5-carbaldehyde

CAS No: 5305-40-8 Catalog No: AG003KJD MDL No:MFCD02257701

Product Description

Catalog Number:

AG003KJD

Chemical Name:

4,6-Dichloropyrimidine-5-carbaldehyde

CAS Number:

5305-40-8

Molecular Formula:

C5H2Cl2N2O

Molecular Weight:

176.9882

MDL Number:

MFCD02257701

IUPAC Name:

4,6-dichloropyrimidine-5-carbaldehyde

InChI:

InChI=1S/C5H2Cl2N2O/c6-4-3(1-10)5(7)9-2-8-4/h1-2H

InChI Key:

XQSJHQXYQAUDFC-UHFFFAOYSA-N

SMILES:

O=Cc1c(Cl)ncnc1Cl

Properties

Complexity:

123

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

175.954g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

176.984g/mol

Monoisotopic Mass:

175.954g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

42.8A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

1.6

Literature

Title	Journal
Synthesis of highly substituted 2,3-dihydropyrimido[4,5-d]pyrimidin-4(1H)-ones from 4,6-dichloro-5-formylpyrimidine, amines and aldehydes.	Molecular diversity 20111101
Expanding the diversity of allosteric bcr-abl inhibitors.	Journal of medicinal chemistry 20101014