4-[2-(2,6-dichlorophenyl)-1-hydroxy-5-(3-prop-2-enoxyphenyl)imidazol-4-yl]-2-methylsulfanylpyrimidine

C23H18Cl2N4O2S — CID 22322013

IUPAC4-[2-(2,6-dichlorophenyl)-1-hydroxy-5-(3-prop-2-enoxyphenyl)imidazol-4-yl]-2-methylsulfanylpyrimidine
SMILESC=CCOc1cccc(-c2c(-c3ccnc(SC)n3)nc(-c3c(Cl)cccc3Cl)n2O)c1
InChIInChI=1S/C23H18Cl2N4O2S/c1-3-12-31-15-7-4-6-14(13-15)21-20(18-10-11-26-23(27-18)32-2)28-22(29(21)30)19-16(24)8-5-9-17(19)25/h3-11,13,30H,1,12H2,2H3
InChIKeyQBBZCSKHQZERFO-UHFFFAOYSA-N
MW485.40 g/mol
LogP6.50
Rot. Bonds7

About 4-[2-(2,6-dichlorophenyl)-1-hydroxy-5-(3-prop-2-enoxyphenyl)imidazol-4-yl]-2-methylsulfanylpyrimidine

4-[2-(2,6-dichlorophenyl)-1-hydroxy-5-(3-prop-2-enoxyphenyl)imidazol-4-yl]-2-methylsulfanylpyrimidine (PubChem CID 22322013) has the molecular formula C23H18Cl2N4O2S and a molecular weight of 485.40 g/mol. Its IUPAC name is 4-[2-(2,6-dichlorophenyl)-1-hydroxy-5-(3-prop-2-enoxyphenyl)imidazol-4-yl]-2-methylsulfanylpyrimidine.

Molecular Properties

Compound Name4-[2-(2,6-dichlorophenyl)-1-hydroxy-5-(3-prop-2-enoxyphenyl)imidazol-4-yl]-2-methylsulfanylpyrimidine
PubChem CID22322013
Molecular FormulaC23H18Cl2N4O2S
Molecular Weight485.40 g/mol
Exact Mass484.05
IUPAC Name4-[2-(2,6-dichlorophenyl)-1-hydroxy-5-(3-prop-2-enoxyphenyl)imidazol-4-yl]-2-methylsulfanylpyrimidine
SMILESC=CCOc1cccc(-c2c(-c3ccnc(SC)n3)nc(-c3c(Cl)cccc3Cl)n2O)c1
InChIInChI=1S/C23H18Cl2N4O2S/c1-3-12-31-15-7-4-6-14(13-15)21-20(18-10-11-26-23(27-18)32-2)28-22(29(21)30)19-16(24)8-5-9-17(19)25/h3-11,13,30H,1,12H2,2H3
InChIKeyQBBZCSKHQZERFO-UHFFFAOYSA-N
XLogP6.50
TPSA73.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.40
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,6-dichlorophenyl)-1-hydroxy-5-(3-prop-2-enoxyphenyl)imidazol-4-yl]-2-methylsulfanylpyrimidine?
The IUPAC name of 4-[2-(2,6-dichlorophenyl)-1-hydroxy-5-(3-prop-2-enoxyphenyl)imidazol-4-yl]-2-methylsulfanylpyrimidine (CID 22322013) is 4-[2-(2,6-dichlorophenyl)-1-hydroxy-5-(3-prop-2-enoxyphenyl)imidazol-4-yl]-2-methylsulfanylpyrimidine.
What is the SMILES notation for 4-[2-(2,6-dichlorophenyl)-1-hydroxy-5-(3-prop-2-enoxyphenyl)imidazol-4-yl]-2-methylsulfanylpyrimidine?
The canonical SMILES for 4-[2-(2,6-dichlorophenyl)-1-hydroxy-5-(3-prop-2-enoxyphenyl)imidazol-4-yl]-2-methylsulfanylpyrimidine is C=CCOc1cccc(-c2c(-c3ccnc(SC)n3)nc(-c3c(Cl)cccc3Cl)n2O)c1.
What is the InChIKey of 4-[2-(2,6-dichlorophenyl)-1-hydroxy-5-(3-prop-2-enoxyphenyl)imidazol-4-yl]-2-methylsulfanylpyrimidine?
The InChIKey is QBBZCSKHQZERFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18Cl2N4O2S/c1-3-12-31-15-7-4-6-14(13-15)21-20(18-10-11-26-23(27-18)32-2)28-22(29(21)30)19-16(24)8-5-9-17(19)25/h3-11,13,30H,1,12H2,2H3.
What are the key properties of 4-[2-(2,6-dichlorophenyl)-1-hydroxy-5-(3-prop-2-enoxyphenyl)imidazol-4-yl]-2-methylsulfanylpyrimidine?
4-[2-(2,6-dichlorophenyl)-1-hydroxy-5-(3-prop-2-enoxyphenyl)imidazol-4-yl]-2-methylsulfanylpyrimidine has a molecular weight of 485.40 g/mol, XLogP of 6.50, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,6-dichlorophenyl)-1-hydroxy-5-(3-prop-2-enoxyphenyl)imidazol-4-yl]-2-methylsulfanylpyrimidine is sourced from PubChem (CID 22322013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).