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

C21H20F2N2OS — CID 46033703

IUPAC4-tert-butyl-6-(3-fluorophenoxy)-2-[(4-fluorophenyl)methylsulfanyl]pyrimidine
SMILESCC(C)(C)c1cc(Oc2cccc(F)c2)nc(SCc2ccc(F)cc2)n1
InChIInChI=1S/C21H20F2N2OS/c1-21(2,3)18-12-19(26-17-6-4-5-16(23)11-17)25-20(24-18)27-13-14-7-9-15(22)10-8-14/h4-12H,13H2,1-3H3
InChIKeyORZBINGUCLCYIQ-UHFFFAOYSA-N
MW386.47 g/mol
LogP6.14
Rot. Bonds5

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

4-tert-butyl-6-(3-fluorophenoxy)-2-[(4-fluorophenyl)methylsulfanyl]pyrimidine (PubChem CID 46033703) has the molecular formula C21H20F2N2OS and a molecular weight of 386.47 g/mol. Its IUPAC name is 4-tert-butyl-6-(3-fluorophenoxy)-2-[(4-fluorophenyl)methylsulfanyl]pyrimidine.

Molecular Properties

Compound Name4-tert-butyl-6-(3-fluorophenoxy)-2-[(4-fluorophenyl)methylsulfanyl]pyrimidine
PubChem CID46033703
Molecular FormulaC21H20F2N2OS
Molecular Weight386.47 g/mol
Exact Mass386.13
IUPAC Name4-tert-butyl-6-(3-fluorophenoxy)-2-[(4-fluorophenyl)methylsulfanyl]pyrimidine
SMILESCC(C)(C)c1cc(Oc2cccc(F)c2)nc(SCc2ccc(F)cc2)n1
InChIInChI=1S/C21H20F2N2OS/c1-21(2,3)18-12-19(26-17-6-4-5-16(23)11-17)25-20(24-18)27-13-14-7-9-15(22)10-8-14/h4-12H,13H2,1-3H3
InChIKeyORZBINGUCLCYIQ-UHFFFAOYSA-N
XLogP6.14
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.47
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-tert-butyl-6-(2-fluorophenoxy)-2-[(4-fluorophenyl)methylsulfanyl]pyrimidine
CID 46033702
2-[(3-chlorophenyl)methylsulfanyl]-4-ethyl-6-(3-fluorophenoxy)pyrimidine
CID 46033499
4-(2,4-difluorophenoxy)-2-[(3-fluorophenyl)methylsulfanyl]-6-(trifluoromethyl)pyrimidine
CID 46033850
4-(4-chloro-3-methylphenoxy)-6-ethyl-2-[(4-fluorophenyl)methylsulfanyl]pyrimidine
CID 46033410
4-(2-chlorophenoxy)-2-[(4-methylphenyl)methylsulfanyl]-6-(trifluoromethyl)pyrimidine
CID 46033773
2-[(3-chlorophenyl)methylsulfanyl]-4-(4-methylphenoxy)-6-(trifluoromethyl)pyrimidine
CID 46033819
4-(3-chlorophenoxy)-2-[(3-fluorophenyl)methylsulfanyl]-6-propan-2-ylpyrimidine
CID 46033291
4-(4-chlorophenoxy)-2-[(4-fluorophenyl)methylsulfanyl]-6-propan-2-ylpyrimidine
CID 46033183
2-[(3-chlorophenyl)methylsulfanyl]-4-(3,4-dimethylphenoxy)-6-(trifluoromethyl)pyrimidine
CID 46033817
4-methyl-6-(3-methylphenoxy)-2-[(3-methylphenyl)methylsulfanyl]pyrimidine
CID 46033960
N-ethyl-4-(3-fluorophenoxy)-6-methylpyrimidin-2-amine
CID 80869023
2-[(3-chlorophenyl)methylsulfanyl]-4-ethyl-6-(4-fluorophenoxy)pyrimidine
CID 46033500

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-6-(3-fluorophenoxy)-2-[(4-fluorophenyl)methylsulfanyl]pyrimidine?
The IUPAC name of 4-tert-butyl-6-(3-fluorophenoxy)-2-[(4-fluorophenyl)methylsulfanyl]pyrimidine (CID 46033703) is 4-tert-butyl-6-(3-fluorophenoxy)-2-[(4-fluorophenyl)methylsulfanyl]pyrimidine.
What is the SMILES notation for 4-tert-butyl-6-(3-fluorophenoxy)-2-[(4-fluorophenyl)methylsulfanyl]pyrimidine?
The canonical SMILES for 4-tert-butyl-6-(3-fluorophenoxy)-2-[(4-fluorophenyl)methylsulfanyl]pyrimidine is CC(C)(C)c1cc(Oc2cccc(F)c2)nc(SCc2ccc(F)cc2)n1.
What is the InChIKey of 4-tert-butyl-6-(3-fluorophenoxy)-2-[(4-fluorophenyl)methylsulfanyl]pyrimidine?
The InChIKey is ORZBINGUCLCYIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F2N2OS/c1-21(2,3)18-12-19(26-17-6-4-5-16(23)11-17)25-20(24-18)27-13-14-7-9-15(22)10-8-14/h4-12H,13H2,1-3H3.
What are the key properties of 4-tert-butyl-6-(3-fluorophenoxy)-2-[(4-fluorophenyl)methylsulfanyl]pyrimidine?
4-tert-butyl-6-(3-fluorophenoxy)-2-[(4-fluorophenyl)methylsulfanyl]pyrimidine has a molecular weight of 386.47 g/mol, XLogP of 6.14, 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-fluorophenoxy)-2-[(4-fluorophenyl)methylsulfanyl]pyrimidine is sourced from PubChem (CID 46033703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).