5-[(E)-2-[6-[(E)-2-(3-hydroxy-4-methoxyphenyl)ethenyl]-2-methylsulfanylpyrimidin-4-yl]ethenyl]-2-methoxyphenol

C23H22N2O4S — CID 46849749

IUPAC5-[(E)-2-[6-[(E)-2-(3-hydroxy-4-methoxyphenyl)ethenyl]-2-methylsulfanylpyrimidin-4-yl]ethenyl]-2-methoxyphenol
SMILESCOc1ccc(/C=C/c2cc(/C=C/c3ccc(OC)c(O)c3)nc(SC)n2)cc1O
InChIInChI=1S/C23H22N2O4S/c1-28-21-10-6-15(12-19(21)26)4-8-17-14-18(25-23(24-17)30-3)9-5-16-7-11-22(29-2)20(27)13-16/h4-14,26-27H,1-3H3/b8-4+,9-5+
InChIKeyZMWKKMYINWOOSX-KBXRYBNXSA-N
MW422.51 g/mol
LogP4.97
Rot. Bonds7

About 5-[(E)-2-[6-[(E)-2-(3-hydroxy-4-methoxyphenyl)ethenyl]-2-methylsulfanylpyrimidin-4-yl]ethenyl]-2-methoxyphenol

5-[(E)-2-[6-[(E)-2-(3-hydroxy-4-methoxyphenyl)ethenyl]-2-methylsulfanylpyrimidin-4-yl]ethenyl]-2-methoxyphenol (PubChem CID 46849749) has the molecular formula C23H22N2O4S and a molecular weight of 422.51 g/mol. Its IUPAC name is 5-[(E)-2-[6-[(E)-2-(3-hydroxy-4-methoxyphenyl)ethenyl]-2-methylsulfanylpyrimidin-4-yl]ethenyl]-2-methoxyphenol.

Molecular Properties

Compound Name5-[(E)-2-[6-[(E)-2-(3-hydroxy-4-methoxyphenyl)ethenyl]-2-methylsulfanylpyrimidin-4-yl]ethenyl]-2-methoxyphenol
PubChem CID46849749
Molecular FormulaC23H22N2O4S
Molecular Weight422.51 g/mol
Exact Mass422.13
IUPAC Name5-[(E)-2-[6-[(E)-2-(3-hydroxy-4-methoxyphenyl)ethenyl]-2-methylsulfanylpyrimidin-4-yl]ethenyl]-2-methoxyphenol
SMILESCOc1ccc(/C=C/c2cc(/C=C/c3ccc(OC)c(O)c3)nc(SC)n2)cc1O
InChIInChI=1S/C23H22N2O4S/c1-28-21-10-6-15(12-19(21)26)4-8-17-14-18(25-23(24-17)30-3)9-5-16-7-11-22(29-2)20(27)13-16/h4-14,26-27H,1-3H3/b8-4+,9-5+
InChIKeyZMWKKMYINWOOSX-KBXRYBNXSA-N
XLogP4.97
TPSA84.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 5-[(E)-2-[6-[(E)-2-(3-hydroxy-4-methoxyphenyl)ethenyl]-2-methylsulfanylpyrimidin-4-yl]ethenyl]-2-methoxyphenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4,6-Dimethoxypyrimidin-2-yl)oxy-5-hexylphenol
CID 44450157
2-Chloro-4-(3,4-dimethoxyphenyl)-6-phenylpyrimidine
CID 2058821
4-(3,4-Dimethoxyphenyl)-2-methoxy-6-phenylpyrimidine
CID 629427
4-[(4,6-Dimethyl-pyrimidin-2-yl)-hydrazonomethyl]-2-methoxy-phenol
CID 135458671
4-[4,6-bis[(E)-2-(3,4-dimethoxyphenyl)ethenyl]pyrimidin-2-yl]oxybutyl carbamimidothioate;hydrobromide
CID 162671641
5-[(E)-2-[6-[(E)-2-(3-hydroxy-4-methoxyphenyl)ethenyl]pyrimidin-4-yl]ethenyl]-2-methoxyphenol
CID 68626091
4-[(E)-2-[6-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]pyrimidin-4-yl]ethenyl]-2-methoxyphenol
CID 135937123
4,6-bis[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-N-ethylpyrimidin-2-amine
CID 60161492
3-[[4,6-bis[(E)-2-(3,4-dimethoxyphenyl)ethenyl]pyrimidin-2-yl]amino]propan-1-ol
CID 60161884
2-[[4,6-bis[(E)-2-(3,4-dimethoxyphenyl)ethenyl]pyrimidin-2-yl]amino]ethanol
CID 60161885
4-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-6-methylsulfanylpyrimidin-2-amine
CID 72163453
[4-[4,6-bis[(E)-2-(3,4-dimethoxyphenyl)ethenyl]pyrimidin-2-yl]oxybutylsulfanyl-(dimethylamino)methylidene]-dimethylazanium bromide
CID 162649674

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-2-[6-[(E)-2-(3-hydroxy-4-methoxyphenyl)ethenyl]-2-methylsulfanylpyrimidin-4-yl]ethenyl]-2-methoxyphenol?
The IUPAC name of 5-[(E)-2-[6-[(E)-2-(3-hydroxy-4-methoxyphenyl)ethenyl]-2-methylsulfanylpyrimidin-4-yl]ethenyl]-2-methoxyphenol (CID 46849749) is 5-[(E)-2-[6-[(E)-2-(3-hydroxy-4-methoxyphenyl)ethenyl]-2-methylsulfanylpyrimidin-4-yl]ethenyl]-2-methoxyphenol.
What is the SMILES notation for 5-[(E)-2-[6-[(E)-2-(3-hydroxy-4-methoxyphenyl)ethenyl]-2-methylsulfanylpyrimidin-4-yl]ethenyl]-2-methoxyphenol?
The canonical SMILES for 5-[(E)-2-[6-[(E)-2-(3-hydroxy-4-methoxyphenyl)ethenyl]-2-methylsulfanylpyrimidin-4-yl]ethenyl]-2-methoxyphenol is COc1ccc(/C=C/c2cc(/C=C/c3ccc(OC)c(O)c3)nc(SC)n2)cc1O.
What is the InChIKey of 5-[(E)-2-[6-[(E)-2-(3-hydroxy-4-methoxyphenyl)ethenyl]-2-methylsulfanylpyrimidin-4-yl]ethenyl]-2-methoxyphenol?
The InChIKey is ZMWKKMYINWOOSX-KBXRYBNXSA-N. The full InChI is InChI=1S/C23H22N2O4S/c1-28-21-10-6-15(12-19(21)26)4-8-17-14-18(25-23(24-17)30-3)9-5-16-7-11-22(29-2)20(27)13-16/h4-14,26-27H,1-3H3/b8-4+,9-5+.
What are the key properties of 5-[(E)-2-[6-[(E)-2-(3-hydroxy-4-methoxyphenyl)ethenyl]-2-methylsulfanylpyrimidin-4-yl]ethenyl]-2-methoxyphenol?
5-[(E)-2-[6-[(E)-2-(3-hydroxy-4-methoxyphenyl)ethenyl]-2-methylsulfanylpyrimidin-4-yl]ethenyl]-2-methoxyphenol has a molecular weight of 422.51 g/mol, XLogP of 4.97, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-2-[6-[(E)-2-(3-hydroxy-4-methoxyphenyl)ethenyl]-2-methylsulfanylpyrimidin-4-yl]ethenyl]-2-methoxyphenol is sourced from PubChem (CID 46849749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).