4(3H)-Pyrimidinone - CAS 4562-27-0

Catalog:	BB025952
Product Name:	4(3H)-Pyrimidinone
CAS:	4562-27-0
Synonyms:	1H-pyrimidin-6-one

Technical Data

Safety and Hazards

Patents

Literatures

Computed Properties

IUPAC Name:	1H-pyrimidin-6-one
Description:	4(3H)-Pyrimidinone (CAS# 4562-27-0) is a derivative of Pyrimidone, that can be used as a building block for the preparation of many other biologically molecules, such as Metharbital. It has also been shown to present in the GU "wobble" pair.
Molecular Weight:	96.09
Molecular Formula:	C4H4N2O
Canonical SMILES:	C1=CN=CNC1=O
InChI:	InChI=1S/C4H4N2O/c7-4-1-2-5-3-6-4/h1-3H,(H,5,6,7)
InChI Key:	DNCYBUMDUBHIJZ-UHFFFAOYSA-N
Boiling Point:	184.7 °C
Purity:	97.0 %
Density:	1.28 g/cm³
Appearance:	White powder
MDL:	MFCD00006664
LogP:	0.18220
Vapor Pressure:	0.0000664 [mmHg]

Publication Number	Title	Priority Date
CN-110229156-A	Ai Wei replaces the new synthesis route and its maleate dihydrate of Buddhist nun	20180306
RU-2652993-C1	New 2-styryl-derivative of 4-(2,6-dimethyl-4-oxo-5-phenyl-4h-pyrimidine-1-yl)-benzsulfamide having endothelioprotective activity	20170607
CN-106444681-A	Elevator monitoring system in building automation and working method thereof	20161028
CN-109890209-A	Kill the oxadiazole derivatives of microorganism	20161006
CN-109923112-A	Kill the oxadiazole derivatives of microorganism	20160923

PMID	Publication Date	Title	Journal
22853776	20120823	Theoretical study of the regioselectivity of the interaction of 3-methyl-4-pyrimidone and 1-methyl-2-pyrimidone with Lewis acids	The journal of physical chemistry. A
22464130	20120501	Fused bicycles as arylketone bioisosteres leading to potent, orally active thiadiazole H3 antagonists	Bioorganic & medicinal chemistry letters
22349224	20120301	Structure of the DNA (6-4) photoproduct dTT(6-4)TT in complex with the 64M-2 antibody Fab fragment implies increased antibody-binding affinity by the flanking nucleotides	Acta crystallographica. Section D, Biological crystallography
22264484	20120215	Synthesis and antihypertensive activity of pyrimidin-4(3H)-one derivatives as losartan analogue for new angiotensin II receptor type 1 (AT1) antagonists	Bioorganic & medicinal chemistry letters
22649326	20120101	Eutectic salt catalyzed environmentally benign and highly efficient Biginelli reaction	TheScientificWorldJournal

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Related Functional Groups

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[479552-94-8]
1H-Pyrrolo[2,3-b]pyridin-4-yl trifluoromethanesulfonate
[1597-32-6]
2-Amino-6-fluoropyridine
[150517-77-4]
3-Fluoro-5-(trifluoromethyl)benzylamine
[13566-71-7]
4(3H)-Pyrimidinone,6-hydroxy-2-phenyl-
[832739-73-8]
4-(3,5-Dichlorophenyl)pyrimidine-2-thiol

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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:	137
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	96.032362755
Formal Charge:	0
Heavy Atom Count:	7
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	96.032362755
Rotatable Bond Count:	0
Topological Polar Surface Area:	41.5 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	-1.4