4-[2-(2,6-dichlorophenyl)-3-hydroxy-5-phenylimidazol-4-yl]-2-methylsulfanylpyrimidine

C20H14Cl2N4OS — CID 20829779

IUPAC4-[2-(2,6-dichlorophenyl)-3-hydroxy-5-phenylimidazol-4-yl]-2-methylsulfanylpyrimidine
SMILESCSc1nccc(-c2c(-c3ccccc3)nc(-c3c(Cl)cccc3Cl)n2O)n1
InChIInChI=1S/C20H14Cl2N4OS/c1-28-20-23-11-10-15(24-20)18-17(12-6-3-2-4-7-12)25-19(26(18)27)16-13(21)8-5-9-14(16)22/h2-11,27H,1H3
InChIKeyHYYLNTGQXOQZHP-UHFFFAOYSA-N
MW429.33 g/mol
LogP5.94
Rot. Bonds4

About 4-[2-(2,6-dichlorophenyl)-3-hydroxy-5-phenylimidazol-4-yl]-2-methylsulfanylpyrimidine

4-[2-(2,6-dichlorophenyl)-3-hydroxy-5-phenylimidazol-4-yl]-2-methylsulfanylpyrimidine (PubChem CID 20829779) has the molecular formula C20H14Cl2N4OS and a molecular weight of 429.33 g/mol. Its IUPAC name is 4-[2-(2,6-dichlorophenyl)-3-hydroxy-5-phenylimidazol-4-yl]-2-methylsulfanylpyrimidine.

Molecular Properties

Compound Name4-[2-(2,6-dichlorophenyl)-3-hydroxy-5-phenylimidazol-4-yl]-2-methylsulfanylpyrimidine
PubChem CID20829779
Molecular FormulaC20H14Cl2N4OS
Molecular Weight429.33 g/mol
Exact Mass428.03
IUPAC Name4-[2-(2,6-dichlorophenyl)-3-hydroxy-5-phenylimidazol-4-yl]-2-methylsulfanylpyrimidine
SMILESCSc1nccc(-c2c(-c3ccccc3)nc(-c3c(Cl)cccc3Cl)n2O)n1
InChIInChI=1S/C20H14Cl2N4OS/c1-28-20-23-11-10-15(24-20)18-17(12-6-3-2-4-7-12)25-19(26(18)27)16-13(21)8-5-9-14(16)22/h2-11,27H,1H3
InChIKeyHYYLNTGQXOQZHP-UHFFFAOYSA-N
XLogP5.94
TPSA63.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.33
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[3,5-dichloro-4-[4-(3-ethynylphenyl)-1-hydroxy-5-(2-methylsulfanylpyrimidin-4-yl)imidazol-2-yl]phenyl]methanol
CID 22322034
4-[2-(2,6-dichlorophenyl)-1-hydroxy-5-(3-prop-2-enoxyphenyl)imidazol-4-yl]-2-methylsulfanylpyrimidine
CID 22322013
[3,5-dichloro-4-[1-hydroxy-4-(2-methylsulfanylpyrimidin-4-yl)-5-(3-phenylmethoxyphenyl)imidazol-2-yl]phenyl]methanol
CID 22321981
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
methyl 2-[3,5-dichloro-4-[5-(3-chlorophenyl)-1-hydroxy-4-(2-methylsulfanylpyrimidin-4-yl)imidazol-2-yl]phenoxy]acetate
CID 69034510
methyl 2-[3,5-dichloro-4-[1-hydroxy-4-(2-methylsulfanylpyrimidin-4-yl)-5-[3-(2-trimethylsilylethynyl)phenyl]imidazol-2-yl]phenoxy]acetate
CID 69033507
4-(2-chlorophenyl)-2-methylsulfanylpyrimidine
CID 57263424
4-[5-(4-fluorophenyl)-3-phenyltriazol-4-yl]-2-methylsulfanylpyrimidine
CID 59068560
4-(2-methylphenyl)-2-methylsulfanylpyrimidine
CID 71185326
3-(2-methylsulfanylpyrimidin-4-yl)-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyrimidin-7-amine
CID 23000361
(5S)-5-(benzylsulfanylmethyl)-2-(4-fluorophenyl)-3-(2-methylsulfanylpyrimidin-4-yl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazole
CID 59641089
2-methylsulfanyl-4-[3-[3-(trifluoromethyl)phenyl]pyrazin-2-yl]pyrimidine
CID 18317248

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,6-dichlorophenyl)-3-hydroxy-5-phenylimidazol-4-yl]-2-methylsulfanylpyrimidine?
The IUPAC name of 4-[2-(2,6-dichlorophenyl)-3-hydroxy-5-phenylimidazol-4-yl]-2-methylsulfanylpyrimidine (CID 20829779) is 4-[2-(2,6-dichlorophenyl)-3-hydroxy-5-phenylimidazol-4-yl]-2-methylsulfanylpyrimidine.
What is the SMILES notation for 4-[2-(2,6-dichlorophenyl)-3-hydroxy-5-phenylimidazol-4-yl]-2-methylsulfanylpyrimidine?
The canonical SMILES for 4-[2-(2,6-dichlorophenyl)-3-hydroxy-5-phenylimidazol-4-yl]-2-methylsulfanylpyrimidine is CSc1nccc(-c2c(-c3ccccc3)nc(-c3c(Cl)cccc3Cl)n2O)n1.
What is the InChIKey of 4-[2-(2,6-dichlorophenyl)-3-hydroxy-5-phenylimidazol-4-yl]-2-methylsulfanylpyrimidine?
The InChIKey is HYYLNTGQXOQZHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14Cl2N4OS/c1-28-20-23-11-10-15(24-20)18-17(12-6-3-2-4-7-12)25-19(26(18)27)16-13(21)8-5-9-14(16)22/h2-11,27H,1H3.
What are the key properties of 4-[2-(2,6-dichlorophenyl)-3-hydroxy-5-phenylimidazol-4-yl]-2-methylsulfanylpyrimidine?
4-[2-(2,6-dichlorophenyl)-3-hydroxy-5-phenylimidazol-4-yl]-2-methylsulfanylpyrimidine has a molecular weight of 429.33 g/mol, XLogP of 5.94, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,6-dichlorophenyl)-3-hydroxy-5-phenylimidazol-4-yl]-2-methylsulfanylpyrimidine is sourced from PubChem (CID 20829779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).