1-[4-[6-tert-butyl-2-[(2-chlorophenyl)methylsulfanyl]pyrimidin-4-yl]oxyphenyl]ethanone

C23H23ClN2O2S — CID 46033752

IUPAC1-[4-[6-tert-butyl-2-[(2-chlorophenyl)methylsulfanyl]pyrimidin-4-yl]oxyphenyl]ethanone
SMILESCC(=O)c1ccc(Oc2cc(C(C)(C)C)nc(SCc3ccccc3Cl)n2)cc1
InChIInChI=1S/C23H23ClN2O2S/c1-15(27)16-9-11-18(12-10-16)28-21-13-20(23(2,3)4)25-22(26-21)29-14-17-7-5-6-8-19(17)24/h5-13H,14H2,1-4H3
InChIKeyRMZADCUBPVDCPG-UHFFFAOYSA-N
MW426.97 g/mol
LogP6.71
Rot. Bonds6

About 1-[4-[6-tert-butyl-2-[(2-chlorophenyl)methylsulfanyl]pyrimidin-4-yl]oxyphenyl]ethanone

1-[4-[6-tert-butyl-2-[(2-chlorophenyl)methylsulfanyl]pyrimidin-4-yl]oxyphenyl]ethanone (PubChem CID 46033752) has the molecular formula C23H23ClN2O2S and a molecular weight of 426.97 g/mol. Its IUPAC name is 1-[4-[6-tert-butyl-2-[(2-chlorophenyl)methylsulfanyl]pyrimidin-4-yl]oxyphenyl]ethanone.

Molecular Properties

Compound Name1-[4-[6-tert-butyl-2-[(2-chlorophenyl)methylsulfanyl]pyrimidin-4-yl]oxyphenyl]ethanone
PubChem CID46033752
Molecular FormulaC23H23ClN2O2S
Molecular Weight426.97 g/mol
Exact Mass426.12
IUPAC Name1-[4-[6-tert-butyl-2-[(2-chlorophenyl)methylsulfanyl]pyrimidin-4-yl]oxyphenyl]ethanone
SMILESCC(=O)c1ccc(Oc2cc(C(C)(C)C)nc(SCc3ccccc3Cl)n2)cc1
InChIInChI=1S/C23H23ClN2O2S/c1-15(27)16-9-11-18(12-10-16)28-21-13-20(23(2,3)4)25-22(26-21)29-14-17-7-5-6-8-19(17)24/h5-13H,14H2,1-4H3
InChIKeyRMZADCUBPVDCPG-UHFFFAOYSA-N
XLogP6.71
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.97
LogP ≤ 56.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-[2-[(2,6-difluorophenyl)methylsulfanyl]-6-methylpyrimidin-4-yl]oxyphenyl]ethanone
CID 46034050
4-(2-chlorophenoxy)-2-[(2-chlorophenyl)methylsulfanyl]-6-methylpyrimidine
CID 46034013
2-[2-[(2-chlorophenyl)methylsulfanyl]-6-methylpyrimidin-4-yl]oxy-1-phenylethanone
CID 1105375
(2-chlorophenyl)methyl 4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]oxybenzoate
CID 175314190
2-[(2-chlorophenyl)methylsulfanyl]-4-(3-methylphenoxy)-6-propan-2-ylpyrimidine
CID 46033305
1-[4-[2-(benzylamino)-6-methylpyrimidin-4-yl]oxyphenyl]ethanone
CID 721063
4-(2-chlorophenoxy)-2-[(2-fluorophenyl)methylsulfanyl]-6-(trifluoromethyl)pyrimidine
CID 42846132
4-(3,4-dimethylphenoxy)-2-[(2-methylphenyl)methylsulfanyl]-6-(trifluoromethyl)pyrimidine
CID 46033837
4-tert-butyl-6-(3-fluorophenoxy)-2-[(4-fluorophenyl)methylsulfanyl]pyrimidine
CID 46033703
2-[(3-chlorophenyl)methylsulfanyl]-4-(4-methylphenoxy)-6-(trifluoromethyl)pyrimidine
CID 46033819
1-[4-[(2-chlorophenyl)methylamino]phenyl]ethanone
CID 82095831
4-(2-chlorophenoxy)-2-[(4-methylphenyl)methylsulfanyl]-6-(trifluoromethyl)pyrimidine
CID 46033773

Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-tert-butyl-2-[(2-chlorophenyl)methylsulfanyl]pyrimidin-4-yl]oxyphenyl]ethanone?
The IUPAC name of 1-[4-[6-tert-butyl-2-[(2-chlorophenyl)methylsulfanyl]pyrimidin-4-yl]oxyphenyl]ethanone (CID 46033752) is 1-[4-[6-tert-butyl-2-[(2-chlorophenyl)methylsulfanyl]pyrimidin-4-yl]oxyphenyl]ethanone.
What is the SMILES notation for 1-[4-[6-tert-butyl-2-[(2-chlorophenyl)methylsulfanyl]pyrimidin-4-yl]oxyphenyl]ethanone?
The canonical SMILES for 1-[4-[6-tert-butyl-2-[(2-chlorophenyl)methylsulfanyl]pyrimidin-4-yl]oxyphenyl]ethanone is CC(=O)c1ccc(Oc2cc(C(C)(C)C)nc(SCc3ccccc3Cl)n2)cc1.
What is the InChIKey of 1-[4-[6-tert-butyl-2-[(2-chlorophenyl)methylsulfanyl]pyrimidin-4-yl]oxyphenyl]ethanone?
The InChIKey is RMZADCUBPVDCPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN2O2S/c1-15(27)16-9-11-18(12-10-16)28-21-13-20(23(2,3)4)25-22(26-21)29-14-17-7-5-6-8-19(17)24/h5-13H,14H2,1-4H3.
What are the key properties of 1-[4-[6-tert-butyl-2-[(2-chlorophenyl)methylsulfanyl]pyrimidin-4-yl]oxyphenyl]ethanone?
1-[4-[6-tert-butyl-2-[(2-chlorophenyl)methylsulfanyl]pyrimidin-4-yl]oxyphenyl]ethanone has a molecular weight of 426.97 g/mol, XLogP of 6.71, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-tert-butyl-2-[(2-chlorophenyl)methylsulfanyl]pyrimidin-4-yl]oxyphenyl]ethanone is sourced from PubChem (CID 46033752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).