5-[[2,5-Dimethyl-1-(4-methyl-2-pyridinyl)pyrrol-3-yl]methylidene]-1-(4-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
Basic information
- CAS
444783-48-6- Standard SMILES
COc1ccc(N2C(=O)C(=Cc3cc(C)n(-c4cc(C)ccn4)c3C)C(=O)NC2=S)cc1- InChIKey
JAWGZJBPLOWRQZ-UHFFFAOYSA-N- Molecular formula
- C24H22N4O3S
- Average molar mass
- 446.5 g/mol
- Monoisotopic mass
- 446.14126175
Names & identifiers
- Preferred name
- 5-[[2,5-Dimethyl-1-(4-methyl-2-pyridinyl)pyrrol-3-yl]methylidene]-1-(4-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
- IUPAC
- 5-[[2,5-dimethyl-1-(4-methyl-2-pyridinyl)pyrrol-3-yl]methylidene]-1-(4-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
- English name
- 5-{[2,5-dimethyl-1-(4-methyl-2-pyridinyl)-1H-pyrrol-3-yl]methylene}-1-(4-methoxyphenyl)-2-thioxodihydro-4,6(1H,5H)-pyrimidinedione
- Molecular formula
- C24H22N4O3S
- Molecular weight
- 446.52
Names & synonyms
(5E)-5-{[2,5-dimethyl-1-(4-methylpyridin-2-yl)-1H-pyrrol-3-yl]methylidene}-1-(4-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione5-{[2,5-dimethyl-1-(4-methyl-2-pyridinyl)-1H-pyrrol-3-yl]methylene}-1-(4-methoxyphenyl)-2-thioxodihydro-4,6(1H,5H)-pyrimidinedione
Database identifiers
- CAS
444783-48-6- PubChem CID
- 1003719
Properties
Computed structural properties
- XLogP
- 4.1
- Topological polar surface area
- 109 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 4
- Heavy atoms
- 32
- Formal charge
- 0
- Complexity
- 779
Physicochemical properties
- Density
- 1.306 · 1.306±0.14 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 9.223 · 9.223±0.20(predicted)
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Compound notes
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