4-tert-butyl-6-(3-chlorophenoxy)-2-[(2,6-difluorophenyl)methylsulfanyl]pyrimidine

C21H19ClF2N2OS — CID 46033754

IUPAC4-tert-butyl-6-(3-chlorophenoxy)-2-[(2,6-difluorophenyl)methylsulfanyl]pyrimidine
SMILESCC(C)(C)c1cc(Oc2cccc(Cl)c2)nc(SCc2c(F)cccc2F)n1
InChIInChI=1S/C21H19ClF2N2OS/c1-21(2,3)18-11-19(27-14-7-4-6-13(22)10-14)26-20(25-18)28-12-15-16(23)8-5-9-17(15)24/h4-11H,12H2,1-3H3
InChIKeyRYLMIPZMBUDELI-UHFFFAOYSA-N
MW420.91 g/mol
LogP6.79
Rot. Bonds5

About 4-tert-butyl-6-(3-chlorophenoxy)-2-[(2,6-difluorophenyl)methylsulfanyl]pyrimidine

4-tert-butyl-6-(3-chlorophenoxy)-2-[(2,6-difluorophenyl)methylsulfanyl]pyrimidine (PubChem CID 46033754) has the molecular formula C21H19ClF2N2OS and a molecular weight of 420.91 g/mol. Its IUPAC name is 4-tert-butyl-6-(3-chlorophenoxy)-2-[(2,6-difluorophenyl)methylsulfanyl]pyrimidine.

Molecular Properties

Compound Name4-tert-butyl-6-(3-chlorophenoxy)-2-[(2,6-difluorophenyl)methylsulfanyl]pyrimidine
PubChem CID46033754
Molecular FormulaC21H19ClF2N2OS
Molecular Weight420.91 g/mol
Exact Mass420.09
IUPAC Name4-tert-butyl-6-(3-chlorophenoxy)-2-[(2,6-difluorophenyl)methylsulfanyl]pyrimidine
SMILESCC(C)(C)c1cc(Oc2cccc(Cl)c2)nc(SCc2c(F)cccc2F)n1
InChIInChI=1S/C21H19ClF2N2OS/c1-21(2,3)18-11-19(27-14-7-4-6-13(22)10-14)26-20(25-18)28-12-15-16(23)8-5-9-17(15)24/h4-11H,12H2,1-3H3
InChIKeyRYLMIPZMBUDELI-UHFFFAOYSA-N
XLogP6.79
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.91
LogP ≤ 56.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-tert-butyl-6-(3-chlorophenoxy)-2-[(2,6-difluorophenyl)methylsulfanyl]pyrimidine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-6-(3-chlorophenoxy)-2-[(2,6-difluorophenyl)methylsulfanyl]pyrimidine?
The IUPAC name of 4-tert-butyl-6-(3-chlorophenoxy)-2-[(2,6-difluorophenyl)methylsulfanyl]pyrimidine (CID 46033754) is 4-tert-butyl-6-(3-chlorophenoxy)-2-[(2,6-difluorophenyl)methylsulfanyl]pyrimidine.
What is the SMILES notation for 4-tert-butyl-6-(3-chlorophenoxy)-2-[(2,6-difluorophenyl)methylsulfanyl]pyrimidine?
The canonical SMILES for 4-tert-butyl-6-(3-chlorophenoxy)-2-[(2,6-difluorophenyl)methylsulfanyl]pyrimidine is CC(C)(C)c1cc(Oc2cccc(Cl)c2)nc(SCc2c(F)cccc2F)n1.
What is the InChIKey of 4-tert-butyl-6-(3-chlorophenoxy)-2-[(2,6-difluorophenyl)methylsulfanyl]pyrimidine?
The InChIKey is RYLMIPZMBUDELI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClF2N2OS/c1-21(2,3)18-11-19(27-14-7-4-6-13(22)10-14)26-20(25-18)28-12-15-16(23)8-5-9-17(15)24/h4-11H,12H2,1-3H3.
What are the key properties of 4-tert-butyl-6-(3-chlorophenoxy)-2-[(2,6-difluorophenyl)methylsulfanyl]pyrimidine?
4-tert-butyl-6-(3-chlorophenoxy)-2-[(2,6-difluorophenyl)methylsulfanyl]pyrimidine has a molecular weight of 420.91 g/mol, XLogP of 6.79, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-6-(3-chlorophenoxy)-2-[(2,6-difluorophenyl)methylsulfanyl]pyrimidine is sourced from PubChem (CID 46033754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).