methyl 2-[4-[bis(4-hydroxy-1,3-dimethyl-6-oxo-2-sulfanylidenepyrimidin-5-yl)methyl]-2-bromo-6-methoxyphenoxy]acetate

C23H25BrN4O8S2 — CID 126081359

IUPACmethyl 2-[4-[bis(4-hydroxy-1,3-dimethyl-6-oxo-2-sulfanylidenepyrimidin-5-yl)methyl]-2-bromo-6-methoxyphenoxy]acetate
SMILESCOC(=O)COc1c(Br)cc(C(c2c(O)n(C)c(=S)n(C)c2=O)c2c(O)n(C)c(=S)n(C)c2=O)cc1OC
InChIInChI=1S/C23H25BrN4O8S2/c1-25-18(30)15(19(31)26(2)22(25)37)14(16-20(32)27(3)23(38)28(4)21(16)33)10-7-11(24)17(12(8-10)34-5)36-9-13(29)35-6/h7-8,14,30,32H,9H2,1-6H3
InChIKeyWFRBGQGAAPFRJM-UHFFFAOYSA-N
MW629.51 g/mol
LogP2.13
Rot. Bonds7

About methyl 2-[4-[bis(4-hydroxy-1,3-dimethyl-6-oxo-2-sulfanylidenepyrimidin-5-yl)methyl]-2-bromo-6-methoxyphenoxy]acetate

methyl 2-[4-[bis(4-hydroxy-1,3-dimethyl-6-oxo-2-sulfanylidenepyrimidin-5-yl)methyl]-2-bromo-6-methoxyphenoxy]acetate (PubChem CID 126081359) has the molecular formula C23H25BrN4O8S2 and a molecular weight of 629.51 g/mol. Its IUPAC name is methyl 2-[4-[bis(4-hydroxy-1,3-dimethyl-6-oxo-2-sulfanylidenepyrimidin-5-yl)methyl]-2-bromo-6-methoxyphenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[bis(4-hydroxy-1,3-dimethyl-6-oxo-2-sulfanylidenepyrimidin-5-yl)methyl]-2-bromo-6-methoxyphenoxy]acetate
PubChem CID126081359
Molecular FormulaC23H25BrN4O8S2
Molecular Weight629.51 g/mol
Exact Mass628.03
IUPAC Namemethyl 2-[4-[bis(4-hydroxy-1,3-dimethyl-6-oxo-2-sulfanylidenepyrimidin-5-yl)methyl]-2-bromo-6-methoxyphenoxy]acetate
SMILESCOC(=O)COc1c(Br)cc(C(c2c(O)n(C)c(=S)n(C)c2=O)c2c(O)n(C)c(=S)n(C)c2=O)cc1OC
InChIInChI=1S/C23H25BrN4O8S2/c1-25-18(30)15(19(31)26(2)22(25)37)14(16-20(32)27(3)23(38)28(4)21(16)33)10-7-11(24)17(12(8-10)34-5)36-9-13(29)35-6/h7-8,14,30,32H,9H2,1-6H3
InChIKeyWFRBGQGAAPFRJM-UHFFFAOYSA-N
XLogP2.13
TPSA139.08 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.51
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[bis(4-hydroxy-1,3-dimethyl-6-oxo-2-sulfanylidenepyrimidin-5-yl)methyl]-2,6-dibromophenoxy]acetic acid
CID 126076422
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
2-[4-[bis(4-hydroxy-1,3-dimethyl-6-oxo-2-sulfanylidenepyrimidin-5-yl)methyl]-2-bromo-6-ethoxyphenoxy]-N-(4-fluorophenyl)acetamide
CID 126076197
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
2-[[4-[bis(4-hydroxy-1,3-dimethyl-6-oxo-2-sulfanylidenepyrimidin-5-yl)methyl]-2-chloro-6-methoxyphenoxy]methyl]benzonitrile
CID 126110088
methyl 2-[2-bromo-4-(hydroxymethyl)-6-methoxyphenoxy]acetate
CID 43622677
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-[[3,5-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
methyl 2-[(5E)-5-[[3-bromo-5-methoxy-4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 1235625
4-[(3-bromo-4-ethoxy-5-methoxyphenyl)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 3512369
methyl 2-[4-(2-aminobutyl)-2,6-dibromophenoxy]acetate
CID 107740004
methyl 2-[2-bromo-4-[(E)-[(3,4-dimethoxyphenyl)methylhydrazinylidene]methyl]-6-methoxyphenoxy]acetate
CID 133169184

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[bis(4-hydroxy-1,3-dimethyl-6-oxo-2-sulfanylidenepyrimidin-5-yl)methyl]-2-bromo-6-methoxyphenoxy]acetate?
The IUPAC name of methyl 2-[4-[bis(4-hydroxy-1,3-dimethyl-6-oxo-2-sulfanylidenepyrimidin-5-yl)methyl]-2-bromo-6-methoxyphenoxy]acetate (CID 126081359) is methyl 2-[4-[bis(4-hydroxy-1,3-dimethyl-6-oxo-2-sulfanylidenepyrimidin-5-yl)methyl]-2-bromo-6-methoxyphenoxy]acetate.
What is the SMILES notation for methyl 2-[4-[bis(4-hydroxy-1,3-dimethyl-6-oxo-2-sulfanylidenepyrimidin-5-yl)methyl]-2-bromo-6-methoxyphenoxy]acetate?
The canonical SMILES for methyl 2-[4-[bis(4-hydroxy-1,3-dimethyl-6-oxo-2-sulfanylidenepyrimidin-5-yl)methyl]-2-bromo-6-methoxyphenoxy]acetate is COC(=O)COc1c(Br)cc(C(c2c(O)n(C)c(=S)n(C)c2=O)c2c(O)n(C)c(=S)n(C)c2=O)cc1OC.
What is the InChIKey of methyl 2-[4-[bis(4-hydroxy-1,3-dimethyl-6-oxo-2-sulfanylidenepyrimidin-5-yl)methyl]-2-bromo-6-methoxyphenoxy]acetate?
The InChIKey is WFRBGQGAAPFRJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25BrN4O8S2/c1-25-18(30)15(19(31)26(2)22(25)37)14(16-20(32)27(3)23(38)28(4)21(16)33)10-7-11(24)17(12(8-10)34-5)36-9-13(29)35-6/h7-8,14,30,32H,9H2,1-6H3.
What are the key properties of methyl 2-[4-[bis(4-hydroxy-1,3-dimethyl-6-oxo-2-sulfanylidenepyrimidin-5-yl)methyl]-2-bromo-6-methoxyphenoxy]acetate?
methyl 2-[4-[bis(4-hydroxy-1,3-dimethyl-6-oxo-2-sulfanylidenepyrimidin-5-yl)methyl]-2-bromo-6-methoxyphenoxy]acetate has a molecular weight of 629.51 g/mol, XLogP of 2.13, 7 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[bis(4-hydroxy-1,3-dimethyl-6-oxo-2-sulfanylidenepyrimidin-5-yl)methyl]-2-bromo-6-methoxyphenoxy]acetate is sourced from PubChem (CID 126081359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).