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

C19H26N2O2S2 — CID 136686722

IUPAC2-[2-(4-tert-butylphenoxy)ethylsulfanyl]-4-(ethylsulfanylmethyl)-1H-pyrimidin-6-one
SMILESCCSCc1cc(=O)[nH]c(SCCOc2ccc(C(C)(C)C)cc2)n1
InChIInChI=1S/C19H26N2O2S2/c1-5-24-13-15-12-17(22)21-18(20-15)25-11-10-23-16-8-6-14(7-9-16)19(2,3)4/h6-9,12H,5,10-11,13H2,1-4H3,(H,20,21,22)
InChIKeyGRJQJHFMXDXCHX-UHFFFAOYSA-N
MW378.56 g/mol
LogP4.49
Rot. Bonds8

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

2-[2-(4-tert-butylphenoxy)ethylsulfanyl]-4-(ethylsulfanylmethyl)-1H-pyrimidin-6-one (PubChem CID 136686722) has the molecular formula C19H26N2O2S2 and a molecular weight of 378.56 g/mol. Its IUPAC name is 2-[2-(4-tert-butylphenoxy)ethylsulfanyl]-4-(ethylsulfanylmethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[2-(4-tert-butylphenoxy)ethylsulfanyl]-4-(ethylsulfanylmethyl)-1H-pyrimidin-6-one
PubChem CID136686722
Molecular FormulaC19H26N2O2S2
Molecular Weight378.56 g/mol
Exact Mass378.14
IUPAC Name2-[2-(4-tert-butylphenoxy)ethylsulfanyl]-4-(ethylsulfanylmethyl)-1H-pyrimidin-6-one
SMILESCCSCc1cc(=O)[nH]c(SCCOc2ccc(C(C)(C)C)cc2)n1
InChIInChI=1S/C19H26N2O2S2/c1-5-24-13-15-12-17(22)21-18(20-15)25-11-10-23-16-8-6-14(7-9-16)19(2,3)4/h6-9,12H,5,10-11,13H2,1-4H3,(H,20,21,22)
InChIKeyGRJQJHFMXDXCHX-UHFFFAOYSA-N
XLogP4.49
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.56
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(ethylsulfanylmethyl)-2-(2-phenoxyethylsulfanyl)-1H-pyrimidin-6-one
CID 136686624
2-[2-(4-tert-butylphenoxy)ethylsulfanyl]-4-propyl-1H-pyrimidin-6-one
CID 136685035
2-[2-(4-tert-butylphenoxy)ethylsulfanyl]-4-phenyl-1H-pyrimidin-6-one
CID 135416153
2-[2-(4-methylphenoxy)ethylsulfanyl]-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-6-one
CID 136686243
4-butyl-2-[2-(4-methoxyphenoxy)ethylsulfanyl]-1H-pyrimidin-6-one
CID 136685187
2-[2-(4-methoxyphenoxy)ethylsulfanyl]-4-(propan-2-yloxymethyl)-1H-pyrimidin-6-one
CID 136687252
2-[2-(4-chlorophenoxy)ethylsulfanyl]-4-(methoxymethyl)-1H-pyrimidin-6-one
CID 136684367
4-(ethylsulfanylmethyl)-2-(2-methylpropylsulfanyl)-1H-pyrimidin-6-one
CID 136686635
4-methyl-2-[2-(4-propan-2-yloxyphenoxy)ethylsulfanyl]-1H-pyrimidin-6-one
CID 135435935
2-ethylsulfanyl-4-(methylsulfanylmethyl)-1H-pyrimidin-6-one
CID 137014941
4-[3-[(4-tert-butyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propoxy]benzoic acid
CID 136923387
2-[3-(4-methylphenoxy)propylsulfanyl]-4-(phenoxymethyl)-1H-pyrimidin-6-one
CID 136687452

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-tert-butylphenoxy)ethylsulfanyl]-4-(ethylsulfanylmethyl)-1H-pyrimidin-6-one?
The IUPAC name of 2-[2-(4-tert-butylphenoxy)ethylsulfanyl]-4-(ethylsulfanylmethyl)-1H-pyrimidin-6-one (CID 136686722) is 2-[2-(4-tert-butylphenoxy)ethylsulfanyl]-4-(ethylsulfanylmethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[2-(4-tert-butylphenoxy)ethylsulfanyl]-4-(ethylsulfanylmethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-[2-(4-tert-butylphenoxy)ethylsulfanyl]-4-(ethylsulfanylmethyl)-1H-pyrimidin-6-one is CCSCc1cc(=O)[nH]c(SCCOc2ccc(C(C)(C)C)cc2)n1.
What is the InChIKey of 2-[2-(4-tert-butylphenoxy)ethylsulfanyl]-4-(ethylsulfanylmethyl)-1H-pyrimidin-6-one?
The InChIKey is GRJQJHFMXDXCHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O2S2/c1-5-24-13-15-12-17(22)21-18(20-15)25-11-10-23-16-8-6-14(7-9-16)19(2,3)4/h6-9,12H,5,10-11,13H2,1-4H3,(H,20,21,22).
What are the key properties of 2-[2-(4-tert-butylphenoxy)ethylsulfanyl]-4-(ethylsulfanylmethyl)-1H-pyrimidin-6-one?
2-[2-(4-tert-butylphenoxy)ethylsulfanyl]-4-(ethylsulfanylmethyl)-1H-pyrimidin-6-one has a molecular weight of 378.56 g/mol, XLogP of 4.49, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-tert-butylphenoxy)ethylsulfanyl]-4-(ethylsulfanylmethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 136686722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).