2-Mercapto-3-methyl-6-(pyrimidin-4-YL)-3H-pyrimidin-4-one

Base Information

Chemical Name:2-Mercapto-3-methyl-6-(pyrimidin-4-YL)-3H-pyrimidin-4-one
CAS No.:503860-53-5
Molecular Formula:C₉H₈N₄OS
Molecular Weight:220.255
Hs Code.:
DSSTox Substance ID:DTXSID60591722
Nikkaji Number:J2.689.293G
Wikidata:Q82485573
Mol file:503860-53-5.mol

Synonyms:503860-53-5;2-MERCAPTO-3-METHYL-6-(PYRIMIDIN-4-YL)-3H-PYRIMIDIN-4-ONE;3-methyl-6-pyrimidin-4-yl-2-sulfanylidene-1H-pyrimidin-4-one;[4,4'-Bipyrimidin]-6(1H)-one, 2,3-dihydro-1-methyl-2-thioxo-;2-mercapto-3-methyl-6-(4-pyrimidyl)-3H-pyrimidin-4-one;A7474;SCHEMBL137966;DTXSID60591722;KSGGZXMEXUBSGR-UHFFFAOYSA-N;AKOS015850777;PB21087;CS-0453082;P12944;2-mercapto-1-methyl-1H-[4,4']bipyrimidinyl-6-one;2-mercapto-1-methyl-1H-[4,4]bipyrimidinyl-6-one;2-Mercapto-3-methyl-6-pyrimidin-4-yl-pyrimidin-4-one;2-Mercapto-3-methyl-6-(4-pyrimidyl)-3H-pyrimidine-4-one;2-mercapto-3-methyl-6-pyrimidin-4-yl-3H-pyrimidin-4-one;1-Methyl-2-thioxo-2,3-dihydro-[4,4'-bipyrimidin]-6(1H)-one;1-Methyl-2-thioxo-2,3-dihydro-4,4'-bipyrimidin-6(1H)-one;2-mercapto-3-methyl-6-(pyrimidin-4-yl)pyrimidin-4(3H)-one;1-Methyl-2-sulfanylidene-2,3-dihydro[4,4'-bipyrimidin]-6(1H)-one

Suppliers and Price of 2-Mercapto-3-methyl-6-(pyrimidin-4-YL)-3H-pyrimidin-4-one

Supply Marketing:

Business phase:: The product has achieved commercial mass production^*data from LookChem market partment

Manufacturers and distributors:

Manufacture/Brand
Chemicals and raw materials
Packaging
price

Matrix Scientific
2-Mercapto-3-methyl-6-(pyrimidin-4-yl)-3H-pyrimidin-4-one 95+%
1g
$ 826.00

Crysdot
2-Mercapto-3-methyl-6-(pyrimidin-4-yl)-3H-pyrimidin-4-one 95+%
5g
$ 1532.00

Crysdot
2-Mercapto-3-methyl-6-(pyrimidin-4-yl)-3H-pyrimidin-4-one 95+%
1g
$ 510.00

American Custom Chemicals Corporation
[4,4'-BIPYRIMIDIN]-6(1H)-ONE, 2,3-DIHYDRO-1-METHYL-2-THIOXO- 95.00%
5MG
$ 502.87

Total 5 raw suppliers

Chemical Property of 2-Mercapto-3-methyl-6-(pyrimidin-4-YL)-3H-pyrimidin-4-one

Chemical Property:

PSA：99.47000
LogP:0.52600
XLogP3:-0.2
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:4
Rotatable Bond Count:1
Exact Mass:220.04188206
Heavy Atom Count:15
Complexity:328

Purity/Quality:

97% ^*data from raw suppliers

2-Mercapto-3-methyl-6-(pyrimidin-4-yl)-3H-pyrimidin-4-one 95+% ^*data from reagent suppliers

Safty Information:

Pictogram(s):
Hazard Codes:

MSDS Files:

Useful:

Canonical SMILES:CN1C(=O)C=C(NC1=S)C2=NC=NC=C2

Technology Process of 2-Mercapto-3-methyl-6-(pyrimidin-4-YL)-3H-pyrimidin-4-one

There total 5 articles about 2-Mercapto-3-methyl-6-(pyrimidin-4-YL)-3H-pyrimidin-4-one which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 83.0%

: 64210-67-9
ethyl 3-oxo-3-(pyrimidin-4-yl)propanoate

: 598-52-7
1-(methyl)-thiourea

: 503860-53-5
2-mercapto-3-methyl-6-pyrimidin-4-yl-3H-pyrimidin-4-one

Guidance literature:: With 1,8-diazabicyclo[5.4.0]undec-7-ene; In ethanol; for 21h; Heating / reflux;

Reference yield: 66.0%

: 64210-67-9
ethyl 3-oxo-3-(pyrimidin-4-yl)propanoate

: 1093114-82-9
C₉H₁₀N₂O₃

: 598-52-7
1-(methyl)-thiourea

: 503860-53-5
2-mercapto-3-methyl-6-pyrimidin-4-yl-3H-pyrimidin-4-one

Guidance literature:: With 1,8-diazabicyclo[5.4.0]undec-7-ene; In ethanol; at 20 - 70 ℃; for 4h;

Reference yield:

: 31462-59-6
pyrimidine-4-carboxylic acid

: 503860-53-5
2-mercapto-3-methyl-6-pyrimidin-4-yl-3H-pyrimidin-4-one

Guidance literature:: Multi-step reaction with 2 steps

1: 1,1'-carbonyldiimidazole; magnesium chloride / tetrahydrofuran / 50 °C

2: 1,8-diazabicyclo[5.4.0]undec-7-ene / ethanol / 80 °C

With 1,8-diazabicyclo[5.4.0]undec-7-ene; 1,1'-carbonyldiimidazole; magnesium chloride; In tetrahydrofuran; ethanol;
DOI:10.1016/j.bmcl.2013.09.020