5-[[3,5-dichloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]-(4-hydroxy-1,3-dimethyl-6-oxo-2-sulfanylidenepyrimidin-5-yl)methyl]-6-hydroxy-1,3-dimethyl-2-sulfanylidenepyrimidin-4-one

C26H22Cl4N4O5S2 — CID 126106100

IUPAC5-[[3,5-dichloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]-(4-hydroxy-1,3-dimethyl-6-oxo-2-sulfanylidenepyrimidin-5-yl)methyl]-6-hydroxy-1,3-dimethyl-2-sulfanylidenepyrimidin-4-one
SMILESCn1c(O)c(C(c2cc(Cl)c(OCc3ccc(Cl)c(Cl)c3)c(Cl)c2)c2c(O)n(C)c(=S)n(C)c2=O)c(=O)n(C)c1=S
InChIInChI=1S/C26H22Cl4N4O5S2/c1-31-21(35)18(22(36)32(2)25(31)40)17(19-23(37)33(3)26(41)34(4)24(19)38)12-8-15(29)20(16(30)9-12)39-10-11-5-6-13(27)14(28)7-11/h5-9,17,35,37H,10H2,1-4H3
InChIKeyLKZHDZWGUPNDTF-UHFFFAOYSA-N
MW676.43 g/mol
LogP6.00
Rot. Bonds6

About 5-[[3,5-dichloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]-(4-hydroxy-1,3-dimethyl-6-oxo-2-sulfanylidenepyrimidin-5-yl)methyl]-6-hydroxy-1,3-dimethyl-2-sulfanylidenepyrimidin-4-one

5-[[3,5-dichloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]-(4-hydroxy-1,3-dimethyl-6-oxo-2-sulfanylidenepyrimidin-5-yl)methyl]-6-hydroxy-1,3-dimethyl-2-sulfanylidenepyrimidin-4-one (PubChem CID 126106100) has the molecular formula C26H22Cl4N4O5S2 and a molecular weight of 676.43 g/mol. Its IUPAC name is 5-[[3,5-dichloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]-(4-hydroxy-1,3-dimethyl-6-oxo-2-sulfanylidenepyrimidin-5-yl)methyl]-6-hydroxy-1,3-dimethyl-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name5-[[3,5-dichloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]-(4-hydroxy-1,3-dimethyl-6-oxo-2-sulfanylidenepyrimidin-5-yl)methyl]-6-hydroxy-1,3-dimethyl-2-sulfanylidenepyrimidin-4-one
PubChem CID126106100
Molecular FormulaC26H22Cl4N4O5S2
Molecular Weight676.43 g/mol
Exact Mass673.98
IUPAC Name5-[[3,5-dichloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]-(4-hydroxy-1,3-dimethyl-6-oxo-2-sulfanylidenepyrimidin-5-yl)methyl]-6-hydroxy-1,3-dimethyl-2-sulfanylidenepyrimidin-4-one
SMILESCn1c(O)c(C(c2cc(Cl)c(OCc3ccc(Cl)c(Cl)c3)c(Cl)c2)c2c(O)n(C)c(=S)n(C)c2=O)c(=O)n(C)c1=S
InChIInChI=1S/C26H22Cl4N4O5S2/c1-31-21(35)18(22(36)32(2)25(31)40)17(19-23(37)33(3)26(41)34(4)24(19)38)12-8-15(29)20(16(30)9-12)39-10-11-5-6-13(27)14(28)7-11/h5-9,17,35,37H,10H2,1-4H3
InChIKeyLKZHDZWGUPNDTF-UHFFFAOYSA-N
XLogP6.00
TPSA103.55 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500676.43
LogP ≤ 56.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[3,5-dichloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]-(4-hydroxy-1,3-dimethyl-6-oxo-2-sulfanylidenepyrimidin-5-yl)methyl]-6-hydroxy-1,3-dimethyl-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 5-[[3,5-dichloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]-(4-hydroxy-1,3-dimethyl-6-oxo-2-sulfanylidenepyrimidin-5-yl)methyl]-6-hydroxy-1,3-dimethyl-2-sulfanylidenepyrimidin-4-one (CID 126106100) is 5-[[3,5-dichloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]-(4-hydroxy-1,3-dimethyl-6-oxo-2-sulfanylidenepyrimidin-5-yl)methyl]-6-hydroxy-1,3-dimethyl-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 5-[[3,5-dichloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]-(4-hydroxy-1,3-dimethyl-6-oxo-2-sulfanylidenepyrimidin-5-yl)methyl]-6-hydroxy-1,3-dimethyl-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 5-[[3,5-dichloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]-(4-hydroxy-1,3-dimethyl-6-oxo-2-sulfanylidenepyrimidin-5-yl)methyl]-6-hydroxy-1,3-dimethyl-2-sulfanylidenepyrimidin-4-one is Cn1c(O)c(C(c2cc(Cl)c(OCc3ccc(Cl)c(Cl)c3)c(Cl)c2)c2c(O)n(C)c(=S)n(C)c2=O)c(=O)n(C)c1=S.
What is the InChIKey of 5-[[3,5-dichloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]-(4-hydroxy-1,3-dimethyl-6-oxo-2-sulfanylidenepyrimidin-5-yl)methyl]-6-hydroxy-1,3-dimethyl-2-sulfanylidenepyrimidin-4-one?
The InChIKey is LKZHDZWGUPNDTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22Cl4N4O5S2/c1-31-21(35)18(22(36)32(2)25(31)40)17(19-23(37)33(3)26(41)34(4)24(19)38)12-8-15(29)20(16(30)9-12)39-10-11-5-6-13(27)14(28)7-11/h5-9,17,35,37H,10H2,1-4H3.
What are the key properties of 5-[[3,5-dichloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]-(4-hydroxy-1,3-dimethyl-6-oxo-2-sulfanylidenepyrimidin-5-yl)methyl]-6-hydroxy-1,3-dimethyl-2-sulfanylidenepyrimidin-4-one?
5-[[3,5-dichloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]-(4-hydroxy-1,3-dimethyl-6-oxo-2-sulfanylidenepyrimidin-5-yl)methyl]-6-hydroxy-1,3-dimethyl-2-sulfanylidenepyrimidin-4-one has a molecular weight of 676.43 g/mol, XLogP of 6.00, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3,5-dichloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]-(4-hydroxy-1,3-dimethyl-6-oxo-2-sulfanylidenepyrimidin-5-yl)methyl]-6-hydroxy-1,3-dimethyl-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 126106100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).