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

C27H26Cl2N4O5S2 — CID 126105759

IUPAC5-[[3,5-dichloro-4-[(3-methylphenyl)methoxy]phenyl]-(4-hydroxy-1,3-dimethyl-6-oxo-2-sulfanylidenepyrimidin-5-yl)methyl]-6-hydroxy-1,3-dimethyl-2-sulfanylidenepyrimidin-4-one
SMILESCc1cccc(COc2c(Cl)cc(C(c3c(O)n(C)c(=S)n(C)c3=O)c3c(O)n(C)c(=S)n(C)c3=O)cc2Cl)c1
InChIInChI=1S/C27H26Cl2N4O5S2/c1-13-7-6-8-14(9-13)12-38-21-16(28)10-15(11-17(21)29)18(19-22(34)30(2)26(39)31(3)23(19)35)20-24(36)32(4)27(40)33(5)25(20)37/h6-11,18,34,36H,12H2,1-5H3
InChIKeySFYZUIXSALEGIZ-UHFFFAOYSA-N
MW621.57 g/mol
LogP5.01
Rot. Bonds6

About 5-[[3,5-dichloro-4-[(3-methylphenyl)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-methylphenyl)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 126105759) has the molecular formula C27H26Cl2N4O5S2 and a molecular weight of 621.57 g/mol. Its IUPAC name is 5-[[3,5-dichloro-4-[(3-methylphenyl)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-methylphenyl)methoxy]phenyl]-(4-hydroxy-1,3-dimethyl-6-oxo-2-sulfanylidenepyrimidin-5-yl)methyl]-6-hydroxy-1,3-dimethyl-2-sulfanylidenepyrimidin-4-one
PubChem CID126105759
Molecular FormulaC27H26Cl2N4O5S2
Molecular Weight621.57 g/mol
Exact Mass620.07
IUPAC Name5-[[3,5-dichloro-4-[(3-methylphenyl)methoxy]phenyl]-(4-hydroxy-1,3-dimethyl-6-oxo-2-sulfanylidenepyrimidin-5-yl)methyl]-6-hydroxy-1,3-dimethyl-2-sulfanylidenepyrimidin-4-one
SMILESCc1cccc(COc2c(Cl)cc(C(c3c(O)n(C)c(=S)n(C)c3=O)c3c(O)n(C)c(=S)n(C)c3=O)cc2Cl)c1
InChIInChI=1S/C27H26Cl2N4O5S2/c1-13-7-6-8-14(9-13)12-38-21-16(28)10-15(11-17(21)29)18(19-22(34)30(2)26(39)31(3)23(19)35)20-24(36)32(4)27(40)33(5)25(20)37/h6-11,18,34,36H,12H2,1-5H3
InChIKeySFYZUIXSALEGIZ-UHFFFAOYSA-N
XLogP5.01
TPSA103.55 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500621.57
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

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
5-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)-(4-hydroxy-1,3-dimethyl-6-oxo-2-sulfanylidenepyrimidin-5-yl)methyl]-6-hydroxy-1,3-dimethyl-2-sulfanylidenepyrimidin-4-one
CID 126113065
5-[[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]-(4-hydroxy-1,3-dimethyl-6-oxo-2-sulfanylidenepyrimidin-5-yl)methyl]-6-hydroxy-1,3-dimethyl-2-sulfanylidenepyrimidin-4-one
CID 126079806
N-[(Z)-[3,5-dichloro-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]acetamide
CID 126016397
2-[4-[bis(4-hydroxy-1,3-dimethyl-6-oxo-2-sulfanylidenepyrimidin-5-yl)methyl]-2-bromo-6-ethoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 3743537
(5E)-5-[[3,5-dichloro-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-3-(2-methoxyethyl)-1,3-thiazolidine-2,4-dione
CID 126130966
(5E)-5-[[3,5-dichloro-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-3-prop-2-enylimidazolidine-2,4-dione
CID 126130942
[3-chloro-2-[(3-methylphenyl)methoxy]phenyl]methanamine
CID 112607698
3,4-bis[(3-methylphenyl)methoxy]thiophene-2,5-dicarbonyl chloride
CID 102198331
(5E)-5-[[3-chloro-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2209814
4-[[3-chloro-4-[(3-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 3909530
N-benzhydryl-2-[(5E)-5-[[3,5-dichloro-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4,6-dioxopyrimidin-2-yl]sulfanylacetamide
CID 126191399

Frequently Asked Questions

What is the IUPAC name of 5-[[3,5-dichloro-4-[(3-methylphenyl)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-methylphenyl)methoxy]phenyl]-(4-hydroxy-1,3-dimethyl-6-oxo-2-sulfanylidenepyrimidin-5-yl)methyl]-6-hydroxy-1,3-dimethyl-2-sulfanylidenepyrimidin-4-one (CID 126105759) is 5-[[3,5-dichloro-4-[(3-methylphenyl)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-methylphenyl)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-methylphenyl)methoxy]phenyl]-(4-hydroxy-1,3-dimethyl-6-oxo-2-sulfanylidenepyrimidin-5-yl)methyl]-6-hydroxy-1,3-dimethyl-2-sulfanylidenepyrimidin-4-one is Cc1cccc(COc2c(Cl)cc(C(c3c(O)n(C)c(=S)n(C)c3=O)c3c(O)n(C)c(=S)n(C)c3=O)cc2Cl)c1.
What is the InChIKey of 5-[[3,5-dichloro-4-[(3-methylphenyl)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 SFYZUIXSALEGIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26Cl2N4O5S2/c1-13-7-6-8-14(9-13)12-38-21-16(28)10-15(11-17(21)29)18(19-22(34)30(2)26(39)31(3)23(19)35)20-24(36)32(4)27(40)33(5)25(20)37/h6-11,18,34,36H,12H2,1-5H3.
What are the key properties of 5-[[3,5-dichloro-4-[(3-methylphenyl)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-methylphenyl)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 621.57 g/mol, XLogP of 5.01, 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-methylphenyl)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 126105759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).