2-Methylthio-4,6-pyrimidinedione - CAS 1979-98-2

Catalog:	BB015307
Product Name:	2-Methylthio-4,6-pyrimidinedione
CAS:	1979-98-2
Synonyms:	4-hydroxy-2-methylsulfanyl-1H-pyrimidin-6-one

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Computed Properties

IUPAC Name:	4-hydroxy-2-methylsulfanyl-1H-pyrimidin-6-one
Description:	2-Methylthio-4,6-pyrimidinedione (CAS# 1979-98-2) is a compound useful in organic synthesis.
Molecular Weight:	158.18
Molecular Formula:	C5H6N2O2S
Canonical SMILES:	CSC1=NC(=CC(=O)N1)O
InChI:	InChI=1S/C5H6N2O2S/c1-10-5-6-3(8)2-4(9)7-5/h2H,1H3,(H2,6,7,8,9)
InChI Key:	AEXCUJUYEZIWJV-UHFFFAOYSA-N
Boiling Point:	296.5 °C at 760 mmHg
Density:	1.55 g/cm³
MDL:	MFCD00006087
LogP:	0.60970

Publication Number	Title	Priority Date
CN-112552244-A	Production process of 4, 6-dimethoxy-2-methylsulfonyl pyrimidine	20201222
CN-110372605-A	The synthetic method of the chloro- 5- nitro-pyrimidine of 2- methyl mercapto -4,6- two	20190624
WO-2020212553-A1	New pyrimidine derivatives for prevention and treatment of gram-negative bacterial infection, contamination and fouling	20190418
CN-113329753-A	Novel pyrimidine derivatives for the prevention and treatment of gram-negative bacterial infections, contaminations and dirt	20190418
US-2021290625-A1	Pyrimidine derivatives for prevention and treatment of gram-negative bacterial infection, contamination and fouling	20190418

PMID	Publication Date	Title	Journal
18992968	20090601	Acyclic nucleoside bisphosphonates: synthesis and properties of chiral 2-amino-4,6-bis[(phosphonomethoxy)alkoxy]pyrimidines	European journal of medicinal chemistry

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GHS Hazard Statement:	H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
Precautionary Statement:	P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	222
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	158.01499861
Formal Charge:	0
Heavy Atom Count:	10
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	2
Isotope Atom Count:	0
Monoisotopic Mass:	158.01499861
Rotatable Bond Count:	1
Topological Polar Surface Area:	87 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	0.1