6-methyl-4-((3-nitrobenzyl)thio)pyrimidin-2(1H)-one
Basic information
- CAS
898421-54-0- Standard SMILES
Cc1cc(SCc2cccc([N+](=O)[O-])c2)nc(=O)[nH]1- InChIKey
VBFVTRCMZMNPSC-UHFFFAOYSA-N- Molecular formula
- C12H11N3O3S
- Average molar mass
- 277.3 g/mol
- Monoisotopic mass
- 277.05211239
Names & identifiers
- Preferred name
- 6-methyl-4-((3-nitrobenzyl)thio)pyrimidin-2(1H)-one
- IUPAC
- 6-methyl-4-[(3-nitrophenyl)methylsulfanyl]-1H-pyrimidin-2-one
Names & synonyms
898421-54-06-methyl-4-((3-nitrobenzyl)thio)pyrimidin-2(1H)-one6-methyl-4-[(3-nitrophenyl)methylsulfanyl]-1H-pyrimidin-2-one6-methyl-4-{[(3-nitrophenyl)methyl]sulfanyl}-1,2-dihydropyrimidin-2-oneMLS001167442CHEMBL1565129DTXSID401332000HMS2962G21AKOS024662212SMR000641547AB00679918-01SR-01000024017
Show more names
SR-01000024017-1F2585-02286-Methyl-4-{[(3-nitrophenyl)methyl]sulfanyl}pyrimidin-2(1H)-one
Database identifiers
- CAS
898421-54-0- PubChem CID
- 7183993
- DTXSID
DTXSID401332000- ChEMBL
CHEMBL1565129
Properties
Computed structural properties
- XLogP
- 1.9
- Topological polar surface area
- 113 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 442
Experimental & physicochemical properties
Solubility35.3 [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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