2-[(4-tert-butylphenyl)methylsulfanyl]-4-ethyl-6-(2-fluorophenoxy)pyrimidine

C23H25FN2OS — CID 46033520

IUPAC2-[(4-tert-butylphenyl)methylsulfanyl]-4-ethyl-6-(2-fluorophenoxy)pyrimidine
SMILESCCc1cc(Oc2ccccc2F)nc(SCc2ccc(C(C)(C)C)cc2)n1
InChIInChI=1S/C23H25FN2OS/c1-5-18-14-21(27-20-9-7-6-8-19(20)24)26-22(25-18)28-15-16-10-12-17(13-11-16)23(2,3)4/h6-14H,5,15H2,1-4H3
InChIKeyDLSFZDXFIFKQBK-UHFFFAOYSA-N
MW396.53 g/mol
LogP6.56
Rot. Bonds6

About 2-[(4-tert-butylphenyl)methylsulfanyl]-4-ethyl-6-(2-fluorophenoxy)pyrimidine

2-[(4-tert-butylphenyl)methylsulfanyl]-4-ethyl-6-(2-fluorophenoxy)pyrimidine (PubChem CID 46033520) has the molecular formula C23H25FN2OS and a molecular weight of 396.53 g/mol. Its IUPAC name is 2-[(4-tert-butylphenyl)methylsulfanyl]-4-ethyl-6-(2-fluorophenoxy)pyrimidine.

Molecular Properties

Compound Name2-[(4-tert-butylphenyl)methylsulfanyl]-4-ethyl-6-(2-fluorophenoxy)pyrimidine
PubChem CID46033520
Molecular FormulaC23H25FN2OS
Molecular Weight396.53 g/mol
Exact Mass396.17
IUPAC Name2-[(4-tert-butylphenyl)methylsulfanyl]-4-ethyl-6-(2-fluorophenoxy)pyrimidine
SMILESCCc1cc(Oc2ccccc2F)nc(SCc2ccc(C(C)(C)C)cc2)n1
InChIInChI=1S/C23H25FN2OS/c1-5-18-14-21(27-20-9-7-6-8-19(20)24)26-22(25-18)28-15-16-10-12-17(13-11-16)23(2,3)4/h6-14H,5,15H2,1-4H3
InChIKeyDLSFZDXFIFKQBK-UHFFFAOYSA-N
XLogP6.56
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.53
LogP ≤ 56.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-tert-butylphenyl)methylsulfanyl]-4-ethyl-6-(2-fluorophenoxy)pyrimidine?
The IUPAC name of 2-[(4-tert-butylphenyl)methylsulfanyl]-4-ethyl-6-(2-fluorophenoxy)pyrimidine (CID 46033520) is 2-[(4-tert-butylphenyl)methylsulfanyl]-4-ethyl-6-(2-fluorophenoxy)pyrimidine.
What is the SMILES notation for 2-[(4-tert-butylphenyl)methylsulfanyl]-4-ethyl-6-(2-fluorophenoxy)pyrimidine?
The canonical SMILES for 2-[(4-tert-butylphenyl)methylsulfanyl]-4-ethyl-6-(2-fluorophenoxy)pyrimidine is CCc1cc(Oc2ccccc2F)nc(SCc2ccc(C(C)(C)C)cc2)n1.
What is the InChIKey of 2-[(4-tert-butylphenyl)methylsulfanyl]-4-ethyl-6-(2-fluorophenoxy)pyrimidine?
The InChIKey is DLSFZDXFIFKQBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN2OS/c1-5-18-14-21(27-20-9-7-6-8-19(20)24)26-22(25-18)28-15-16-10-12-17(13-11-16)23(2,3)4/h6-14H,5,15H2,1-4H3.
What are the key properties of 2-[(4-tert-butylphenyl)methylsulfanyl]-4-ethyl-6-(2-fluorophenoxy)pyrimidine?
2-[(4-tert-butylphenyl)methylsulfanyl]-4-ethyl-6-(2-fluorophenoxy)pyrimidine has a molecular weight of 396.53 g/mol, XLogP of 6.56, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-tert-butylphenyl)methylsulfanyl]-4-ethyl-6-(2-fluorophenoxy)pyrimidine is sourced from PubChem (CID 46033520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).