2-[2-(4-tert-butylphenoxy)ethylsulfanyl]-4-phenyl-1H-pyrimidin-6-one

C22H24N2O2S — CID 135416153

IUPAC2-[2-(4-tert-butylphenoxy)ethylsulfanyl]-4-phenyl-1H-pyrimidin-6-one
SMILESCC(C)(C)c1ccc(OCCSc2nc(-c3ccccc3)cc(=O)[nH]2)cc1
InChIInChI=1S/C22H24N2O2S/c1-22(2,3)17-9-11-18(12-10-17)26-13-14-27-21-23-19(15-20(25)24-21)16-7-5-4-6-8-16/h4-12,15H,13-14H2,1-3H3,(H,23,24,25)
InChIKeySOFIZJSOCYSXNE-UHFFFAOYSA-N
MW380.51 g/mol
LogP4.91
Rot. Bonds6

About 2-[2-(4-tert-butylphenoxy)ethylsulfanyl]-4-phenyl-1H-pyrimidin-6-one

2-[2-(4-tert-butylphenoxy)ethylsulfanyl]-4-phenyl-1H-pyrimidin-6-one (PubChem CID 135416153) has the molecular formula C22H24N2O2S and a molecular weight of 380.51 g/mol. Its IUPAC name is 2-[2-(4-tert-butylphenoxy)ethylsulfanyl]-4-phenyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[2-(4-tert-butylphenoxy)ethylsulfanyl]-4-phenyl-1H-pyrimidin-6-one
PubChem CID135416153
Molecular FormulaC22H24N2O2S
Molecular Weight380.51 g/mol
Exact Mass380.16
IUPAC Name2-[2-(4-tert-butylphenoxy)ethylsulfanyl]-4-phenyl-1H-pyrimidin-6-one
SMILESCC(C)(C)c1ccc(OCCSc2nc(-c3ccccc3)cc(=O)[nH]2)cc1
InChIInChI=1S/C22H24N2O2S/c1-22(2,3)17-9-11-18(12-10-17)26-13-14-27-21-23-19(15-20(25)24-21)16-7-5-4-6-8-16/h4-12,15H,13-14H2,1-3H3,(H,23,24,25)
InChIKeySOFIZJSOCYSXNE-UHFFFAOYSA-N
XLogP4.91
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.51
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-tert-butylphenoxy)ethylsulfanyl]-4-phenyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[2-(4-tert-butylphenoxy)ethylsulfanyl]-4-phenyl-1H-pyrimidin-6-one (CID 135416153) is 2-[2-(4-tert-butylphenoxy)ethylsulfanyl]-4-phenyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[2-(4-tert-butylphenoxy)ethylsulfanyl]-4-phenyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[2-(4-tert-butylphenoxy)ethylsulfanyl]-4-phenyl-1H-pyrimidin-6-one is CC(C)(C)c1ccc(OCCSc2nc(-c3ccccc3)cc(=O)[nH]2)cc1.
What is the InChIKey of 2-[2-(4-tert-butylphenoxy)ethylsulfanyl]-4-phenyl-1H-pyrimidin-6-one?
The InChIKey is SOFIZJSOCYSXNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O2S/c1-22(2,3)17-9-11-18(12-10-17)26-13-14-27-21-23-19(15-20(25)24-21)16-7-5-4-6-8-16/h4-12,15H,13-14H2,1-3H3,(H,23,24,25).
What are the key properties of 2-[2-(4-tert-butylphenoxy)ethylsulfanyl]-4-phenyl-1H-pyrimidin-6-one?
2-[2-(4-tert-butylphenoxy)ethylsulfanyl]-4-phenyl-1H-pyrimidin-6-one has a molecular weight of 380.51 g/mol, XLogP of 4.91, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-tert-butylphenoxy)ethylsulfanyl]-4-phenyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135416153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).