[3,5-dichloro-4-[1-hydroxy-4-(2-methylsulfanylpyrimidin-4-yl)-5-(3-phenylmethoxyphenyl)imidazol-2-yl]phenyl]methanol

C28H22Cl2N4O3S — CID 22321981

IUPAC[3,5-dichloro-4-[1-hydroxy-4-(2-methylsulfanylpyrimidin-4-yl)-5-(3-phenylmethoxyphenyl)imidazol-2-yl]phenyl]methanol
SMILESCSc1nccc(-c2nc(-c3c(Cl)cc(CO)cc3Cl)n(O)c2-c2cccc(OCc3ccccc3)c2)n1
InChIInChI=1S/C28H22Cl2N4O3S/c1-38-28-31-11-10-23(32-28)25-26(19-8-5-9-20(14-19)37-16-17-6-3-2-4-7-17)34(36)27(33-25)24-21(29)12-18(15-35)13-22(24)30/h2-14,35-36H,15-16H2,1H3
InChIKeyKWQOFPFMOKJACN-UHFFFAOYSA-N
MW565.48 g/mol
LogP7.01
Rot. Bonds8

About [3,5-dichloro-4-[1-hydroxy-4-(2-methylsulfanylpyrimidin-4-yl)-5-(3-phenylmethoxyphenyl)imidazol-2-yl]phenyl]methanol

[3,5-dichloro-4-[1-hydroxy-4-(2-methylsulfanylpyrimidin-4-yl)-5-(3-phenylmethoxyphenyl)imidazol-2-yl]phenyl]methanol (PubChem CID 22321981) has the molecular formula C28H22Cl2N4O3S and a molecular weight of 565.48 g/mol. Its IUPAC name is [3,5-dichloro-4-[1-hydroxy-4-(2-methylsulfanylpyrimidin-4-yl)-5-(3-phenylmethoxyphenyl)imidazol-2-yl]phenyl]methanol.

Molecular Properties

Compound Name[3,5-dichloro-4-[1-hydroxy-4-(2-methylsulfanylpyrimidin-4-yl)-5-(3-phenylmethoxyphenyl)imidazol-2-yl]phenyl]methanol
PubChem CID22321981
Molecular FormulaC28H22Cl2N4O3S
Molecular Weight565.48 g/mol
Exact Mass564.08
IUPAC Name[3,5-dichloro-4-[1-hydroxy-4-(2-methylsulfanylpyrimidin-4-yl)-5-(3-phenylmethoxyphenyl)imidazol-2-yl]phenyl]methanol
SMILESCSc1nccc(-c2nc(-c3c(Cl)cc(CO)cc3Cl)n(O)c2-c2cccc(OCc3ccccc3)c2)n1
InChIInChI=1S/C28H22Cl2N4O3S/c1-38-28-31-11-10-23(32-28)25-26(19-8-5-9-20(14-19)37-16-17-6-3-2-4-7-17)34(36)27(33-25)24-21(29)12-18(15-35)13-22(24)30/h2-14,35-36H,15-16H2,1H3
InChIKeyKWQOFPFMOKJACN-UHFFFAOYSA-N
XLogP7.01
TPSA93.29 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.48
LogP ≤ 57.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(2,6-dichlorophenyl)-1-hydroxy-5-(3-prop-2-enoxyphenyl)imidazol-4-yl]-2-methylsulfanylpyrimidine
CID 22322013
[3,5-dichloro-4-[4-(3-ethynylphenyl)-1-hydroxy-5-(2-methylsulfanylpyrimidin-4-yl)imidazol-2-yl]phenyl]methanol
CID 22322034
methyl 2-[3,5-dichloro-4-[5-(3-chlorophenyl)-1-hydroxy-4-(2-methylsulfanylpyrimidin-4-yl)imidazol-2-yl]phenoxy]acetate
CID 69034510
4-[2-(2,6-dichlorophenyl)-3-hydroxy-5-phenylimidazol-4-yl]-2-methylsulfanylpyrimidine
CID 20829779
3-[3,5-dichloro-4-[1-hydroxy-4-[3-(methoxymethoxy)phenyl]-5-(2-methylsulfanylpyrimidin-4-yl)imidazol-2-yl]phenoxy]propane-1,2-diol
CID 22322007
[3-ethyl-5-(3-phenylmethoxyphenyl)phenyl]methanol
CID 122435033
8-chloro-3-methylsulfanyl-1-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazine
CID 58902022
[2-(3-phenylmethoxyphenyl)pyrimidin-5-yl]methanol
CID 172877663
2-methylsulfanyl-N-[(5-phenyl-6-phenylmethoxy-3-pyridinyl)methyl]pyrimidin-4-amine
CID 91435512
[2-(3-phenylmethoxyphenyl)-4-pyridinyl]methanamine
CID 171365592
4-(3-phenylmethoxyphenyl)pyridine-3-carboxylic acid
CID 53229665
5-(2-chloropyrimidin-4-yl)-4-(3-phenylmethoxyphenyl)-1,3-thiazol-2-amine
CID 58236707

Frequently Asked Questions

What is the IUPAC name of [3,5-dichloro-4-[1-hydroxy-4-(2-methylsulfanylpyrimidin-4-yl)-5-(3-phenylmethoxyphenyl)imidazol-2-yl]phenyl]methanol?
The IUPAC name of [3,5-dichloro-4-[1-hydroxy-4-(2-methylsulfanylpyrimidin-4-yl)-5-(3-phenylmethoxyphenyl)imidazol-2-yl]phenyl]methanol (CID 22321981) is [3,5-dichloro-4-[1-hydroxy-4-(2-methylsulfanylpyrimidin-4-yl)-5-(3-phenylmethoxyphenyl)imidazol-2-yl]phenyl]methanol.
What is the SMILES notation for [3,5-dichloro-4-[1-hydroxy-4-(2-methylsulfanylpyrimidin-4-yl)-5-(3-phenylmethoxyphenyl)imidazol-2-yl]phenyl]methanol?
The canonical SMILES for [3,5-dichloro-4-[1-hydroxy-4-(2-methylsulfanylpyrimidin-4-yl)-5-(3-phenylmethoxyphenyl)imidazol-2-yl]phenyl]methanol is CSc1nccc(-c2nc(-c3c(Cl)cc(CO)cc3Cl)n(O)c2-c2cccc(OCc3ccccc3)c2)n1.
What is the InChIKey of [3,5-dichloro-4-[1-hydroxy-4-(2-methylsulfanylpyrimidin-4-yl)-5-(3-phenylmethoxyphenyl)imidazol-2-yl]phenyl]methanol?
The InChIKey is KWQOFPFMOKJACN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22Cl2N4O3S/c1-38-28-31-11-10-23(32-28)25-26(19-8-5-9-20(14-19)37-16-17-6-3-2-4-7-17)34(36)27(33-25)24-21(29)12-18(15-35)13-22(24)30/h2-14,35-36H,15-16H2,1H3.
What are the key properties of [3,5-dichloro-4-[1-hydroxy-4-(2-methylsulfanylpyrimidin-4-yl)-5-(3-phenylmethoxyphenyl)imidazol-2-yl]phenyl]methanol?
[3,5-dichloro-4-[1-hydroxy-4-(2-methylsulfanylpyrimidin-4-yl)-5-(3-phenylmethoxyphenyl)imidazol-2-yl]phenyl]methanol has a molecular weight of 565.48 g/mol, XLogP of 7.01, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-dichloro-4-[1-hydroxy-4-(2-methylsulfanylpyrimidin-4-yl)-5-(3-phenylmethoxyphenyl)imidazol-2-yl]phenyl]methanol is sourced from PubChem (CID 22321981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).