[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5,6-dimethylpyrimidin-4-yl] 4-tert-butylbenzoate

C24H24ClFN2O2S — CID 2730051

IUPAC[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5,6-dimethylpyrimidin-4-yl] 4-tert-butylbenzoate
SMILESCc1nc(SCc2c(F)cccc2Cl)nc(OC(=O)c2ccc(C(C)(C)C)cc2)c1C
InChIInChI=1S/C24H24ClFN2O2S/c1-14-15(2)27-23(31-13-18-19(25)7-6-8-20(18)26)28-21(14)30-22(29)16-9-11-17(12-10-16)24(3,4)5/h6-12H,13H2,1-5H3
InChIKeyVHNDWWGOYCVALH-UHFFFAOYSA-N
MW458.99 g/mol
LogP6.69
Rot. Bonds5

About [2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5,6-dimethylpyrimidin-4-yl] 4-tert-butylbenzoate

[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5,6-dimethylpyrimidin-4-yl] 4-tert-butylbenzoate (PubChem CID 2730051) has the molecular formula C24H24ClFN2O2S and a molecular weight of 458.99 g/mol. Its IUPAC name is [2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5,6-dimethylpyrimidin-4-yl] 4-tert-butylbenzoate.

Molecular Properties

Compound Name[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5,6-dimethylpyrimidin-4-yl] 4-tert-butylbenzoate
PubChem CID2730051
Molecular FormulaC24H24ClFN2O2S
Molecular Weight458.99 g/mol
Exact Mass458.12
IUPAC Name[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5,6-dimethylpyrimidin-4-yl] 4-tert-butylbenzoate
SMILESCc1nc(SCc2c(F)cccc2Cl)nc(OC(=O)c2ccc(C(C)(C)C)cc2)c1C
InChIInChI=1S/C24H24ClFN2O2S/c1-14-15(2)27-23(31-13-18-19(25)7-6-8-20(18)26)28-21(14)30-22(29)16-9-11-17(12-10-16)24(3,4)5/h6-12H,13H2,1-5H3
InChIKeyVHNDWWGOYCVALH-UHFFFAOYSA-N
XLogP6.69
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.99
LogP ≤ 56.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5,6-dimethylpyrimidin-4-yl] 4-tert-butylbenzoate with MolForge

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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
2-(Methylsulfanyl)-5,6,7,8-tetrahydro-4-quinazolinyl 4-chlorobenzenecarboxylate
CID 1474906
2-(Methylsulfanyl)-5,6,7,8-tetrahydro-4-quinazolinyl 2-chlorobenzenecarboxylate
CID 1474907
2-(Methylsulfanyl)-5,6,7,8-tetrahydro-4-quinazolinyl 3-chlorobenzenecarboxylate
CID 1474909
2-(4-Bromophenacylthio)-4-(2-chloro-6-fluorobenzyloxy)-5-(4-chlorobenzyl)-6-methylpyrimidine
CID 44891154
4-Tert-butyl-2-{[(2-chlorophenyl)methyl]sulfanyl}-6-(2-fluorophenoxy)pyrimidine
CID 46033747
4-Tert-butyl-2-{[(2-chlorophenyl)methyl]sulfanyl}-6-(3-fluorophenoxy)pyrimidine
CID 46033748
4-Tert-butyl-2-{[(2-chlorophenyl)methyl]sulfanyl}-6-(4-fluorophenoxy)pyrimidine
CID 46033749
2-[4-(4-Chloro-3,5-dimethylphenoxy)-6-methylpyrimidin-2-yl]sulfanyl-1-phenylethanone
CID 995843
1-{4-[(6-Tert-butyl-2-{[(2-chlorophenyl)methyl]sulfanyl}pyrimidin-4-YL)oxy]phenyl}ethan-1-one
CID 46033752
1-{4-[(2-{[(2-Chlorophenyl)methyl]sulfanyl}-6-methylpyrimidin-4-YL)oxy]phenyl}ethan-1-one
CID 46034023

Frequently Asked Questions

What is the IUPAC name of [2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5,6-dimethylpyrimidin-4-yl] 4-tert-butylbenzoate?
The IUPAC name of [2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5,6-dimethylpyrimidin-4-yl] 4-tert-butylbenzoate (CID 2730051) is [2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5,6-dimethylpyrimidin-4-yl] 4-tert-butylbenzoate.
What is the SMILES notation for [2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5,6-dimethylpyrimidin-4-yl] 4-tert-butylbenzoate?
The canonical SMILES for [2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5,6-dimethylpyrimidin-4-yl] 4-tert-butylbenzoate is Cc1nc(SCc2c(F)cccc2Cl)nc(OC(=O)c2ccc(C(C)(C)C)cc2)c1C.
What is the InChIKey of [2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5,6-dimethylpyrimidin-4-yl] 4-tert-butylbenzoate?
The InChIKey is VHNDWWGOYCVALH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClFN2O2S/c1-14-15(2)27-23(31-13-18-19(25)7-6-8-20(18)26)28-21(14)30-22(29)16-9-11-17(12-10-16)24(3,4)5/h6-12H,13H2,1-5H3.
What are the key properties of [2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5,6-dimethylpyrimidin-4-yl] 4-tert-butylbenzoate?
[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5,6-dimethylpyrimidin-4-yl] 4-tert-butylbenzoate has a molecular weight of 458.99 g/mol, XLogP of 6.69, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5,6-dimethylpyrimidin-4-yl] 4-tert-butylbenzoate is sourced from PubChem (CID 2730051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).