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4,6(1H,5H)-Pyrimidinedione, dihydro-1-(2,3-dichlorophenyl)-5-((4-methoxyphenyl)methylene)-3-(4-(4-morpholinyl)phenyl)-2-thioxo-

HCID 6449409
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Basic information

CAS
121608-26-2
Standard SMILES
COc1ccc(/C=C2/C(=O)N(c3ccc(N4CCOCC4)cc3)C(=S)N(c3cccc(Cl)c3Cl)C2=O)cc1
InChIKey
DDCGLPIFYWXGIK-UHFFFAOYSA-N
Molecular formula
C28H23Cl2N3O4S
Average molar mass
568.5 g/mol
Monoisotopic mass
567.0786328

Names & identifiers

Preferred name
4,6(1H,5H)-Pyrimidinedione, dihydro-1-(2,3-dichlorophenyl)-5-((4-methoxyphenyl)methylene)-3-(4-(4-morpholinyl)phenyl)-2-thioxo-
IUPAC
(5Z)-1-(2,3-dichlorophenyl)-5-[(4-methoxyphenyl)methylidene]-3-(4-morpholin-4-ylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
English name
1-(2,3-Dichlorophenyl)-3-(4-(morpholino)phenyl)-5-(p-methoxybenzyliden e)thiobarbituric acid
Molecular formula
C28H23Cl2N3O4S
Molecular weight
568.47

Names & synonyms

121608-26-24,6(1H,5H)-Pyrimidinedione, dihydro-1-(2,3-dichlorophenyl)-5-((4-methoxyphenyl)methylene)-3-(4-(4-morpholinyl)phenyl)-2-thioxo-RefChem:10694311-(2,3-Dichlorophenyl)-3-(4-(morpholino)phenyl)-5-(p-methoxybenzylidene)thiobarbituric acid(5Z)-1-(2,3-dichlorophenyl)-5-[(4-methoxyphenyl)methylidene]-3-(4-morpholin-4-ylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione1-(2,3-DICHLOROPHENYL)-3-(4-(MORPHOLINO)PHENYL)-5-(P-METHOXYBENZYLIDEN E)THIOBARBITURIC ACID4,6(1H,5H)-Pyrimidinedione, 1-(2,3-dichlorophenyl)dihydro-5-[(4-methoxyphenyl)methylene]-3-[4-(4-morpholinyl)phenyl]-2-thioxo-

Database identifiers

CAS
121608-26-2
PubChem CID
6449409

Properties

Computed structural properties

XLogP
6
Topological polar surface area
94.4 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
6
Rotatable bonds
5
Heavy atoms
38
Formal charge
0
Complexity
914

Physicochemical properties

Boiling point
732.181 · 732.181±70.00 °C(Press: 760.00 Torr)(predicted)
Density
1.503 · 1.503±0.10 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
pka
5.207 · 5.207±0.10(predicted)

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