Basic information
- CAS
195003-03-3- Standard SMILES
Cc1cc(SCc2ccc(Br)cc2)nc(=O)[nH]1- InChIKey
GNOHGNLNPRJKNV-UHFFFAOYSA-N- Molecular formula
- C12H11BrN2OS
- Average molar mass
- 311.2 g/mol
- Monoisotopic mass
- 309.97755
Names & identifiers
- Preferred name
- 4-[(4-bromophenyl)methylsulfanyl]-6-methyl-1H-pyrimidin-2-one
- IUPAC
- 4-[(4-bromophenyl)methylsulfanyl]-6-methyl-1H-pyrimidin-2-one
Names & synonyms
195003-03-34-[(4-bromophenyl)methylsulfanyl]-6-methyl-1H-pyrimidin-2-one4-{[(4-bromophenyl)methyl]sulfanyl}-6-methyl-1,2-dihydropyrimidin-2-oneMLS0011674574-(4-Bromobenzylthio)-6-methylpyrimidin-2(1H)-oneCHEMBL1581958DTXSID801331997HMS2952P23AKOS024662215SMR000641551AB00679924-014-((4-bromobenzyl)thio)-6-methylpyrimidin-2(1H)-one
Show more names
F2585-02484-{[(4-Bromophenyl)methyl]sulfanyl}-6-methylpyrimidin-2(1H)-one
Database identifiers
- CAS
195003-03-3- PubChem CID
- 7184012
- DTXSID
DTXSID801331997- ChEMBL
CHEMBL1581958- Nikkaji
- J876.015B
Properties
Computed structural properties
- XLogP
- 2.8
- Topological polar surface area
- 66.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 3
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 360
Experimental & physicochemical properties
Solubility6 [ug/mL] (The mean of the results at pH 7.4)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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