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

C17H22N2O2S — CID 135449349

IUPAC2-[2-(4-tert-butylphenoxy)ethylsulfanyl]-4-methyl-1H-pyrimidin-6-one
SMILESCc1cc(=O)[nH]c(SCCOc2ccc(C(C)(C)C)cc2)n1
InChIInChI=1S/C17H22N2O2S/c1-12-11-15(20)19-16(18-12)22-10-9-21-14-7-5-13(6-8-14)17(2,3)4/h5-8,11H,9-10H2,1-4H3,(H,18,19,20)
InChIKeyJELSFJJIGQXGLA-UHFFFAOYSA-N
MW318.44 g/mol
LogP3.55
Rot. Bonds5

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

2-[2-(4-tert-butylphenoxy)ethylsulfanyl]-4-methyl-1H-pyrimidin-6-one (PubChem CID 135449349) has the molecular formula C17H22N2O2S and a molecular weight of 318.44 g/mol. Its IUPAC name is 2-[2-(4-tert-butylphenoxy)ethylsulfanyl]-4-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[2-(4-tert-butylphenoxy)ethylsulfanyl]-4-methyl-1H-pyrimidin-6-one
PubChem CID135449349
Molecular FormulaC17H22N2O2S
Molecular Weight318.44 g/mol
Exact Mass318.14
IUPAC Name2-[2-(4-tert-butylphenoxy)ethylsulfanyl]-4-methyl-1H-pyrimidin-6-one
SMILESCc1cc(=O)[nH]c(SCCOc2ccc(C(C)(C)C)cc2)n1
InChIInChI=1S/C17H22N2O2S/c1-12-11-15(20)19-16(18-12)22-10-9-21-14-7-5-13(6-8-14)17(2,3)4/h5-8,11H,9-10H2,1-4H3,(H,18,19,20)
InChIKeyJELSFJJIGQXGLA-UHFFFAOYSA-N
XLogP3.55
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.44
LogP ≤ 53.55
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-methyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[2-(4-tert-butylphenoxy)ethylsulfanyl]-4-methyl-1H-pyrimidin-6-one (CID 135449349) is 2-[2-(4-tert-butylphenoxy)ethylsulfanyl]-4-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[2-(4-tert-butylphenoxy)ethylsulfanyl]-4-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[2-(4-tert-butylphenoxy)ethylsulfanyl]-4-methyl-1H-pyrimidin-6-one is Cc1cc(=O)[nH]c(SCCOc2ccc(C(C)(C)C)cc2)n1.
What is the InChIKey of 2-[2-(4-tert-butylphenoxy)ethylsulfanyl]-4-methyl-1H-pyrimidin-6-one?
The InChIKey is JELSFJJIGQXGLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O2S/c1-12-11-15(20)19-16(18-12)22-10-9-21-14-7-5-13(6-8-14)17(2,3)4/h5-8,11H,9-10H2,1-4H3,(H,18,19,20).
What are the key properties of 2-[2-(4-tert-butylphenoxy)ethylsulfanyl]-4-methyl-1H-pyrimidin-6-one?
2-[2-(4-tert-butylphenoxy)ethylsulfanyl]-4-methyl-1H-pyrimidin-6-one has a molecular weight of 318.44 g/mol, XLogP of 3.55, 5 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-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135449349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).