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

C21H20ClFN2OS — CID 46033747

IUPAC4-tert-butyl-2-[(2-chlorophenyl)methylsulfanyl]-6-(2-fluorophenoxy)pyrimidine
SMILESCC(C)(C)c1cc(Oc2ccccc2F)nc(SCc2ccccc2Cl)n1
InChIInChI=1S/C21H20ClFN2OS/c1-21(2,3)18-12-19(26-17-11-7-6-10-16(17)23)25-20(24-18)27-13-14-8-4-5-9-15(14)22/h4-12H,13H2,1-3H3
InChIKeyBAHRNRJVGFGSLQ-UHFFFAOYSA-N
MW402.92 g/mol
LogP6.65
Rot. Bonds5

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

4-tert-butyl-2-[(2-chlorophenyl)methylsulfanyl]-6-(2-fluorophenoxy)pyrimidine (PubChem CID 46033747) has the molecular formula C21H20ClFN2OS and a molecular weight of 402.92 g/mol. Its IUPAC name is 4-tert-butyl-2-[(2-chlorophenyl)methylsulfanyl]-6-(2-fluorophenoxy)pyrimidine.

Molecular Properties

Compound Name4-tert-butyl-2-[(2-chlorophenyl)methylsulfanyl]-6-(2-fluorophenoxy)pyrimidine
PubChem CID46033747
Molecular FormulaC21H20ClFN2OS
Molecular Weight402.92 g/mol
Exact Mass402.10
IUPAC Name4-tert-butyl-2-[(2-chlorophenyl)methylsulfanyl]-6-(2-fluorophenoxy)pyrimidine
SMILESCC(C)(C)c1cc(Oc2ccccc2F)nc(SCc2ccccc2Cl)n1
InChIInChI=1S/C21H20ClFN2OS/c1-21(2,3)18-12-19(26-17-11-7-6-10-16(17)23)25-20(24-18)27-13-14-8-4-5-9-15(14)22/h4-12H,13H2,1-3H3
InChIKeyBAHRNRJVGFGSLQ-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

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Related Compounds

2-[4-(4-Chloro-phenoxy)-6-methyl-pyrimidin-2-ylsulfanyl]-1-phenyl-ethanone
CID 995838
2-[4-(3-Chloro-4-methylphenoxy)-6-methylpyrimidin-2-yl]sulfanyl-1-phenylethanone
CID 995839
Carbamic acid, N,N-dimethyl-, 2-(2-chloro-6-fluorobenzylthio)-5,6-dimethyl-4-pyrimidyl ester
CID 551843
[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-6-methylpyrimidin-4-yl] N,N-dimethylcarbamate
CID 2729974
[2-[(2-Chloro-6-fluorophenyl)methylsulfanyl]-5,6-dimethylpyrimidin-4-yl] 4-tert-butylbenzoate
CID 2730051
2-[(2-Chloro-6-fluorophenyl)methylsulfanyl]-4-(4-methoxyphenyl)pyrimidine
CID 2823616
4-Benzyl-6-chloro-2-[(3-methoxybenzyl)sulfanyl]pyrimidine
CID 44816909
2-Benzylsulfanyl-4-(4-chlorophenyl)-6-ethoxypyrimidine-5-carbonitrile
CID 71525061
2-Benzylsulfanyl-4-(3-chlorophenyl)-6-ethoxypyrimidine-5-carbonitrile
CID 71720145
2-((2-Chloro-6-fluorobenzyl)sulfanyl)-4-ethoxy-6-phenylpyrimidine
CID 633076
4-(Difluoromethoxy)-6-methyl-2-[(3-phenoxy-benzyl)sulfanyl]pyrimidine
CID 129769993
2-(Benzylsulfanyl)-4-methyl-6-phenoxypyrimidine
CID 977763

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-[(2-chlorophenyl)methylsulfanyl]-6-(2-fluorophenoxy)pyrimidine?
The IUPAC name of 4-tert-butyl-2-[(2-chlorophenyl)methylsulfanyl]-6-(2-fluorophenoxy)pyrimidine (CID 46033747) is 4-tert-butyl-2-[(2-chlorophenyl)methylsulfanyl]-6-(2-fluorophenoxy)pyrimidine.
What is the SMILES notation for 4-tert-butyl-2-[(2-chlorophenyl)methylsulfanyl]-6-(2-fluorophenoxy)pyrimidine?
The canonical SMILES for 4-tert-butyl-2-[(2-chlorophenyl)methylsulfanyl]-6-(2-fluorophenoxy)pyrimidine is CC(C)(C)c1cc(Oc2ccccc2F)nc(SCc2ccccc2Cl)n1.
What is the InChIKey of 4-tert-butyl-2-[(2-chlorophenyl)methylsulfanyl]-6-(2-fluorophenoxy)pyrimidine?
The InChIKey is BAHRNRJVGFGSLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClFN2OS/c1-21(2,3)18-12-19(26-17-11-7-6-10-16(17)23)25-20(24-18)27-13-14-8-4-5-9-15(14)22/h4-12H,13H2,1-3H3.
What are the key properties of 4-tert-butyl-2-[(2-chlorophenyl)methylsulfanyl]-6-(2-fluorophenoxy)pyrimidine?
4-tert-butyl-2-[(2-chlorophenyl)methylsulfanyl]-6-(2-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-[(2-chlorophenyl)methylsulfanyl]-6-(2-fluorophenoxy)pyrimidine is sourced from PubChem (CID 46033747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).