4-(2-chloro-4-methylsulfanylphenyl)-5-(4-chlorophenyl)-2-[(4-fluorophenyl)methoxy]pyrimidine

C24H17Cl2FN2OS — CID 10254167

IUPAC4-(2-chloro-4-methylsulfanylphenyl)-5-(4-chlorophenyl)-2-[(4-fluorophenyl)methoxy]pyrimidine
SMILESCSc1ccc(-c2nc(OCc3ccc(F)cc3)ncc2-c2ccc(Cl)cc2)c(Cl)c1
InChIInChI=1S/C24H17Cl2FN2OS/c1-31-19-10-11-20(22(26)12-19)23-21(16-4-6-17(25)7-5-16)13-28-24(29-23)30-14-15-2-8-18(27)9-3-15/h2-13H,14H2,1H3
InChIKeyZUWXSMCCFQTABS-UHFFFAOYSA-N
MW471.38 g/mol
LogP7.56
Rot. Bonds6

About 4-(2-chloro-4-methylsulfanylphenyl)-5-(4-chlorophenyl)-2-[(4-fluorophenyl)methoxy]pyrimidine

4-(2-chloro-4-methylsulfanylphenyl)-5-(4-chlorophenyl)-2-[(4-fluorophenyl)methoxy]pyrimidine (PubChem CID 10254167) has the molecular formula C24H17Cl2FN2OS and a molecular weight of 471.38 g/mol. Its IUPAC name is 4-(2-chloro-4-methylsulfanylphenyl)-5-(4-chlorophenyl)-2-[(4-fluorophenyl)methoxy]pyrimidine.

Molecular Properties

Compound Name4-(2-chloro-4-methylsulfanylphenyl)-5-(4-chlorophenyl)-2-[(4-fluorophenyl)methoxy]pyrimidine
PubChem CID10254167
Molecular FormulaC24H17Cl2FN2OS
Molecular Weight471.38 g/mol
Exact Mass470.04
IUPAC Name4-(2-chloro-4-methylsulfanylphenyl)-5-(4-chlorophenyl)-2-[(4-fluorophenyl)methoxy]pyrimidine
SMILESCSc1ccc(-c2nc(OCc3ccc(F)cc3)ncc2-c2ccc(Cl)cc2)c(Cl)c1
InChIInChI=1S/C24H17Cl2FN2OS/c1-31-19-10-11-20(22(26)12-19)23-21(16-4-6-17(25)7-5-16)13-28-24(29-23)30-14-15-2-8-18(27)9-3-15/h2-13H,14H2,1H3
InChIKeyZUWXSMCCFQTABS-UHFFFAOYSA-N
XLogP7.56
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.38
LogP ≤ 57.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-4-methylsulfanylphenyl)-5-(4-chlorophenyl)-2-[(4-fluorophenyl)methoxy]pyrimidine?
The IUPAC name of 4-(2-chloro-4-methylsulfanylphenyl)-5-(4-chlorophenyl)-2-[(4-fluorophenyl)methoxy]pyrimidine (CID 10254167) is 4-(2-chloro-4-methylsulfanylphenyl)-5-(4-chlorophenyl)-2-[(4-fluorophenyl)methoxy]pyrimidine.
What is the SMILES notation for 4-(2-chloro-4-methylsulfanylphenyl)-5-(4-chlorophenyl)-2-[(4-fluorophenyl)methoxy]pyrimidine?
The canonical SMILES for 4-(2-chloro-4-methylsulfanylphenyl)-5-(4-chlorophenyl)-2-[(4-fluorophenyl)methoxy]pyrimidine is CSc1ccc(-c2nc(OCc3ccc(F)cc3)ncc2-c2ccc(Cl)cc2)c(Cl)c1.
What is the InChIKey of 4-(2-chloro-4-methylsulfanylphenyl)-5-(4-chlorophenyl)-2-[(4-fluorophenyl)methoxy]pyrimidine?
The InChIKey is ZUWXSMCCFQTABS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17Cl2FN2OS/c1-31-19-10-11-20(22(26)12-19)23-21(16-4-6-17(25)7-5-16)13-28-24(29-23)30-14-15-2-8-18(27)9-3-15/h2-13H,14H2,1H3.
What are the key properties of 4-(2-chloro-4-methylsulfanylphenyl)-5-(4-chlorophenyl)-2-[(4-fluorophenyl)methoxy]pyrimidine?
4-(2-chloro-4-methylsulfanylphenyl)-5-(4-chlorophenyl)-2-[(4-fluorophenyl)methoxy]pyrimidine has a molecular weight of 471.38 g/mol, XLogP of 7.56, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-4-methylsulfanylphenyl)-5-(4-chlorophenyl)-2-[(4-fluorophenyl)methoxy]pyrimidine is sourced from PubChem (CID 10254167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).