4-tert-butyl-2-[(3-chlorophenyl)methylsulfanyl]-6-(3-fluorophenoxy)pyrimidine

C21H20ClFN2OS — CID 46033725

IUPAC4-tert-butyl-2-[(3-chlorophenyl)methylsulfanyl]-6-(3-fluorophenoxy)pyrimidine
SMILESCC(C)(C)c1cc(Oc2cccc(F)c2)nc(SCc2cccc(Cl)c2)n1
InChIInChI=1S/C21H20ClFN2OS/c1-21(2,3)18-12-19(26-17-9-5-8-16(23)11-17)25-20(24-18)27-13-14-6-4-7-15(22)10-14/h4-12H,13H2,1-3H3
InChIKeyBFWAPFDJHLAWKI-UHFFFAOYSA-N
MW402.92 g/mol
LogP6.65
Rot. Bonds5

About 4-tert-butyl-2-[(3-chlorophenyl)methylsulfanyl]-6-(3-fluorophenoxy)pyrimidine

4-tert-butyl-2-[(3-chlorophenyl)methylsulfanyl]-6-(3-fluorophenoxy)pyrimidine (PubChem CID 46033725) has the molecular formula C21H20ClFN2OS and a molecular weight of 402.92 g/mol. Its IUPAC name is 4-tert-butyl-2-[(3-chlorophenyl)methylsulfanyl]-6-(3-fluorophenoxy)pyrimidine.

Molecular Properties

Compound Name4-tert-butyl-2-[(3-chlorophenyl)methylsulfanyl]-6-(3-fluorophenoxy)pyrimidine
PubChem CID46033725
Molecular FormulaC21H20ClFN2OS
Molecular Weight402.92 g/mol
Exact Mass402.10
IUPAC Name4-tert-butyl-2-[(3-chlorophenyl)methylsulfanyl]-6-(3-fluorophenoxy)pyrimidine
SMILESCC(C)(C)c1cc(Oc2cccc(F)c2)nc(SCc2cccc(Cl)c2)n1
InChIInChI=1S/C21H20ClFN2OS/c1-21(2,3)18-12-19(26-17-9-5-8-16(23)11-17)25-20(24-18)27-13-14-6-4-7-15(22)10-14/h4-12H,13H2,1-3H3
InChIKeyBFWAPFDJHLAWKI-UHFFFAOYSA-N
XLogP6.65
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.92
LogP ≤ 56.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-tert-butyl-2-[(3-chlorophenyl)methylsulfanyl]-6-(3-fluorophenoxy)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-2-[(3-chlorophenyl)methylsulfanyl]-6-(3-fluorophenoxy)pyrimidine?
The IUPAC name of 4-tert-butyl-2-[(3-chlorophenyl)methylsulfanyl]-6-(3-fluorophenoxy)pyrimidine (CID 46033725) is 4-tert-butyl-2-[(3-chlorophenyl)methylsulfanyl]-6-(3-fluorophenoxy)pyrimidine.
What is the SMILES notation for 4-tert-butyl-2-[(3-chlorophenyl)methylsulfanyl]-6-(3-fluorophenoxy)pyrimidine?
The canonical SMILES for 4-tert-butyl-2-[(3-chlorophenyl)methylsulfanyl]-6-(3-fluorophenoxy)pyrimidine is CC(C)(C)c1cc(Oc2cccc(F)c2)nc(SCc2cccc(Cl)c2)n1.
What is the InChIKey of 4-tert-butyl-2-[(3-chlorophenyl)methylsulfanyl]-6-(3-fluorophenoxy)pyrimidine?
The InChIKey is BFWAPFDJHLAWKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClFN2OS/c1-21(2,3)18-12-19(26-17-9-5-8-16(23)11-17)25-20(24-18)27-13-14-6-4-7-15(22)10-14/h4-12H,13H2,1-3H3.
What are the key properties of 4-tert-butyl-2-[(3-chlorophenyl)methylsulfanyl]-6-(3-fluorophenoxy)pyrimidine?
4-tert-butyl-2-[(3-chlorophenyl)methylsulfanyl]-6-(3-fluorophenoxy)pyrimidine has a molecular weight of 402.92 g/mol, XLogP of 6.65, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-[(3-chlorophenyl)methylsulfanyl]-6-(3-fluorophenoxy)pyrimidine is sourced from PubChem (CID 46033725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).