5-Cyano-4-hydroxy-2-(methylthio)pyrimidine - CAS 89487-99-0

Catalog:	BB039503
Product Name:	5-Cyano-4-hydroxy-2-(methylthio)pyrimidine
CAS:	89487-99-0
Synonyms:	2-(methylthio)-6-oxo-1H-pyrimidine-5-carbonitrile; 2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile

Technical Data

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Computed Properties

IUPAC Name:	2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
Description:	5-Cyano-4-hydroxy-2-(methylthio)pyrimidine (CAS# 89487-99-0) is a useful research chemical.
Molecular Weight:	167.19
Molecular Formula:	C6H5N3OS
Canonical SMILES:	CSC1=NC=C(C(=O)N1)C#N
InChI:	InChI=1S/C6H5N3OS/c1-11-6-8-3-4(2-7)5(10)9-6/h3H,1H3,(H,8,9,10)
InChI Key:	XTLKENCFQIAAJK-UHFFFAOYSA-N
Boiling Point:	381.5 °C at 760 mmHg
Density:	1.42 g/cm³
LogP:	0.77578

Publication Number	Title	Priority Date
WO-2021113689-A1	Spak/osr inhibitors and methods of using same	20191206
RU-2708892-C1	2-aryl-6-(methylthio)-4-chloro-2h-pyrazolo[3,4-d]pyrimidines and a method for production thereof	20190926
RU-2709018-C1	1-benzoyl-substituted-6-(methylthio)-4-chloro-1h-pyrazolo[3,4-d]pyrimidines and a method for production thereof	20190926
CN-106496143-A	The synthetic method of medical raw material 4 hydroxyl 2 methylthiopyrimidine 5 nitriles	20161019
JP-2012197231-A	Pyridine and pyrimidine derivatives having TTK inhibitory action	20090806

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Nitrogen Compounds

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DBCO-PEG4-NHS ester
[333311-69-6]
1-(4-Bromobenzyl)-3,5-dimethyl-4-nitro-1H-pyrazole
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[2006278-12-0]
2-[(5-Bromo-3-pyridyl)oxy]-2-phenylacetonitrile

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Complexity:	296
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	167.01533297
Formal Charge:	0
Heavy Atom Count:	11
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	167.01533297
Rotatable Bond Count:	1
Topological Polar Surface Area:	90.6
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	0.1