4-benzyl-2-[(4-tert-butylphenyl)methylsulfanyl]-6-chloropyrimidine

C22H23ClN2S — CID 46889011

IUPAC4-benzyl-2-[(4-tert-butylphenyl)methylsulfanyl]-6-chloropyrimidine
SMILESCC(C)(C)c1ccc(CSc2nc(Cl)cc(Cc3ccccc3)n2)cc1
InChIInChI=1S/C22H23ClN2S/c1-22(2,3)18-11-9-17(10-12-18)15-26-21-24-19(14-20(23)25-21)13-16-7-5-4-6-8-16/h4-12,14H,13,15H2,1-3H3
InChIKeyNNDHRMKUEOURIY-UHFFFAOYSA-N
MW382.96 g/mol
LogP6.31
Rot. Bonds5

About 4-benzyl-2-[(4-tert-butylphenyl)methylsulfanyl]-6-chloropyrimidine

4-benzyl-2-[(4-tert-butylphenyl)methylsulfanyl]-6-chloropyrimidine (PubChem CID 46889011) has the molecular formula C22H23ClN2S and a molecular weight of 382.96 g/mol. Its IUPAC name is 4-benzyl-2-[(4-tert-butylphenyl)methylsulfanyl]-6-chloropyrimidine.

Molecular Properties

Compound Name4-benzyl-2-[(4-tert-butylphenyl)methylsulfanyl]-6-chloropyrimidine
PubChem CID46889011
Molecular FormulaC22H23ClN2S
Molecular Weight382.96 g/mol
Exact Mass382.13
IUPAC Name4-benzyl-2-[(4-tert-butylphenyl)methylsulfanyl]-6-chloropyrimidine
SMILESCC(C)(C)c1ccc(CSc2nc(Cl)cc(Cc3ccccc3)n2)cc1
InChIInChI=1S/C22H23ClN2S/c1-22(2,3)18-11-9-17(10-12-18)15-26-21-24-19(14-20(23)25-21)13-16-7-5-4-6-8-16/h4-12,14H,13,15H2,1-3H3
InChIKeyNNDHRMKUEOURIY-UHFFFAOYSA-N
XLogP6.31
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.96
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-benzyl-2-[(4-tert-butylphenyl)methylsulfanyl]-6-chloropyrimidine?
The IUPAC name of 4-benzyl-2-[(4-tert-butylphenyl)methylsulfanyl]-6-chloropyrimidine (CID 46889011) is 4-benzyl-2-[(4-tert-butylphenyl)methylsulfanyl]-6-chloropyrimidine.
What is the SMILES notation for 4-benzyl-2-[(4-tert-butylphenyl)methylsulfanyl]-6-chloropyrimidine?
The canonical SMILES for 4-benzyl-2-[(4-tert-butylphenyl)methylsulfanyl]-6-chloropyrimidine is CC(C)(C)c1ccc(CSc2nc(Cl)cc(Cc3ccccc3)n2)cc1.
What is the InChIKey of 4-benzyl-2-[(4-tert-butylphenyl)methylsulfanyl]-6-chloropyrimidine?
The InChIKey is NNDHRMKUEOURIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN2S/c1-22(2,3)18-11-9-17(10-12-18)15-26-21-24-19(14-20(23)25-21)13-16-7-5-4-6-8-16/h4-12,14H,13,15H2,1-3H3.
What are the key properties of 4-benzyl-2-[(4-tert-butylphenyl)methylsulfanyl]-6-chloropyrimidine?
4-benzyl-2-[(4-tert-butylphenyl)methylsulfanyl]-6-chloropyrimidine has a molecular weight of 382.96 g/mol, XLogP of 6.31, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-2-[(4-tert-butylphenyl)methylsulfanyl]-6-chloropyrimidine is sourced from PubChem (CID 46889011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).