2-Methylsulfanylpyrimidin-4(3H)-one - CAS 5751-20-2
Catalog: |
BB029729 |
Product Name: |
2-Methylsulfanylpyrimidin-4(3H)-one |
CAS: |
5751-20-2 |
Synonyms: |
2-(methylthio)-1H-pyrimidin-6-one; 2-methylsulfanyl-1H-pyrimidin-6-one |
IUPAC Name: | 2-methylsulfanyl-1H-pyrimidin-6-one |
Description: | A competitive inhibitor of Nitric Oxide Synthase (NOS). |
Molecular Weight: | 142.18 |
Molecular Formula: | C5H6N2OS |
Canonical SMILES: | CSC1=NC=CC(=O)N1 |
InChI: | InChI=1S/C5H6N2OS/c1-9-5-6-3-2-4(8)7-5/h2-3H,1H3,(H,6,7,8) |
InChI Key: | UYHSQVMHSFXUOA-UHFFFAOYSA-N |
Boiling Point: | 301.2 °C at 760 mmHg |
Purity: | 98.0% |
Density: | 1.35 g/cm3 |
MDL: | MFCD00047373 |
LogP: | 0.49180 |
GHS Hazard Statement: | H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] |
Precautionary Statement: | P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P310, P312, P321, P330, P332+P313, P362, P403+P233, P405, and P501 |
Signal Word: | Danger |
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PMID | Publication Date | Title | Journal |
21058636 | 20101209 | Tautomerism in 4-hydroxypyrimidine, S-methyl-2-thiouracil, and 2-thiouracil | The journal of physical chemistry. A |
16901823 | 20060101 | Synthesis of 2-bromomethyl-3-hydroxy-2-hydroxymethyl-propyl pyrimidine and theophylline nucleosides under microwave irradiation. Evaluation of their activity against hepatitis B virus | Nucleosides, nucleotides & nucleic acids |
15909953 | 20041201 | Optimization and kinetic model of condensation of a secondary amine with a uracil derivative in the synthesis of 2-[(1-carbethoxy-4-piperidinyl) (methyl)amino]-1H-pyrimidin-4-one | Acta poloniae pharmaceutica |
11683120 | 20011001 | Synthesis of some 2-methylthiouracil nucleosides and its 5-halo analogues of 2-acetamido-2-deoxy-D-glucose | Die Pharmazie |
11401533 | 20010406 | Thiouracil antithyroid drugs as a new class of neuronal nitric oxide synthase inhibitors | Biochemical and biophysical research communications |
Complexity: | 185 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 142.02008399 |
Formal Charge: | 0 |
Heavy Atom Count: | 9 |
Hydrogen Bond Acceptor Count: | 3 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 142.02008399 |
Rotatable Bond Count: | 1 |
Topological Polar Surface Area: | 66.8 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 0.5 |
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