6104-45-6

Basic information

• Product Name: 3-methylpyrimidin-4(3H)-one
• Synonyms: 3-Methylpyrimidin-4(3H)-one; 4(3H)-pyrimidinone, 3-methyl-
• CAS NO: 6104-45-6
• Molecular Formula: C₅H₆N₂O
• Molecular Weight: 110.1139
• Mol File: 6104-45-6.mol
• Article Data: 8

Chemical Properties

• Boiling Point: 180.6°C at 760 mmHg
• Flash Point: 63°C
• Density: 1.14g/cm³
• Vapor Pressure: 0.888mmHg at 25°C
• Refractive Index: 1.552
• CAS DataBase Reference: 3-methylpyrimidin-4(3H)-one(CAS DataBase Reference)
• NIST Chemistry Reference: 3-methylpyrimidin-4(3H)-one(6104-45-6)
• EPA Substance Registry System: 3-methylpyrimidin-4(3H)-one(6104-45-6)

Safety Data

• Hazardous Substances Data: 6104-45-6(Hazardous Substances Data)

Upstream product

• 186581-53-3 diazomethane 
• 51953-18-5 pyrimidine-4(3H)-one 
• 74-88-4 methyl iodide 
• 6104-41-2 4-methoxypyrimidine 
• 6327-98-6 2-methylthio-3-methylpyrimidin-4(3H)-one 
• 22632-10-6 4-Methylamino-pyrimidin 
• 576-28-3 3-methyl-2,3-dihydro-2-thioxo-pyrimidin-4(1H)-one 
• 52731-57-4 1,6-dihydro-6-imino-1-methylpyrimidine 
• 109853-38-5 3-exo-amino-N-methylbicyclo<2.2.1>hept-5-ene-2-exo-carboxamide 
• 122-51-0 orthoformic acid triethyl ester 

Downstream Products

• 1148-79-4 2,2':6,2''-terpyridine 
• 126126-62-3 3-Methyl-6-pyridin-2-yl-3H-pyrimidin-4-one 
• 126126-61-2 1,1'-Dimethyl-1H,1'H-[4,4']bipyrimidinyl-6,6'-dione 
• 126126-63-4 6-[2,2']Bipyridinyl-6-yl-3-methyl-3H-pyrimidin-4-one 
• 14248-02-3 5-bromo-3-methyl-4-pyrimidone 
• 608-34-4 3-methyluracil 
• 366-18-7 [2,2]bipyridinyl 

Relevant articles and documents

POLY-ADP RIBOSE POLYMERASE (PARP) INHIBITORS

The present invention is related to a pharmaceutical composition comprising a pharmaceutically acceptable carrier or diluent and a compound represented by the following structural formula: The present invention is also related a method of treating a subject with a disease which can be ameliorated by inhibition of poly(ADP-ribose)polymerase (PARP). The definitions of the variables are provided herein.

Discrimination between O-H...N and O-H...O=C Complexes of 3-Methyl-4-pyrimidone and Methanol. A Matrix-isolation FT-IR and Theoretical DFT/B3LYP Investigation

FT-IR matrix-isolated spectra for 3-methyl-4-pyrimidone and its H-bonded complexes with methanol in Ar were studied with the aim of discriminating between O-H...N and O-H...O=C complexes. Theoretical calculations were carried out using the DFT/B3LYP/6-31+G(d) methodology in an attempt to predict the preferred interaction site of the 3-methyl-4-pyrimidone molecule with proton donors. The observed frequency decrease of the ν(C=O) mode of 3-methyl-4-pyrimidone and the appearance of a broad (OH...O) band in the spectrum of the complex with methanol suggest that H-bonding with methanol occurs at the carbonyl group. Computed binding energies of the hydrogen-bonded complexes ( Ec) and computed intermolecular distances (r(O...H)) confirm that the O-H...O=C complex is preferred with methanol. However, for H-bonding with stronger acids such as HCl, the computational data suggest that the H-bonding occurs at the N1 ring atom of 3-methyl-4-pyrimidone.

Ozonization of thio- and azauracils

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