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

C19H26N2O2S — CID 136685035

IUPAC2-[2-(4-tert-butylphenoxy)ethylsulfanyl]-4-propyl-1H-pyrimidin-6-one
SMILESCCCc1cc(=O)[nH]c(SCCOc2ccc(C(C)(C)C)cc2)n1
InChIInChI=1S/C19H26N2O2S/c1-5-6-15-13-17(22)21-18(20-15)24-12-11-23-16-9-7-14(8-10-16)19(2,3)4/h7-10,13H,5-6,11-12H2,1-4H3,(H,20,21,22)
InChIKeyWVFHMTWUOCTXMJ-UHFFFAOYSA-N
MW346.50 g/mol
LogP4.19
Rot. Bonds7

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

2-[2-(4-tert-butylphenoxy)ethylsulfanyl]-4-propyl-1H-pyrimidin-6-one (PubChem CID 136685035) has the molecular formula C19H26N2O2S and a molecular weight of 346.50 g/mol. Its IUPAC name is 2-[2-(4-tert-butylphenoxy)ethylsulfanyl]-4-propyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[2-(4-tert-butylphenoxy)ethylsulfanyl]-4-propyl-1H-pyrimidin-6-one
PubChem CID136685035
Molecular FormulaC19H26N2O2S
Molecular Weight346.50 g/mol
Exact Mass346.17
IUPAC Name2-[2-(4-tert-butylphenoxy)ethylsulfanyl]-4-propyl-1H-pyrimidin-6-one
SMILESCCCc1cc(=O)[nH]c(SCCOc2ccc(C(C)(C)C)cc2)n1
InChIInChI=1S/C19H26N2O2S/c1-5-6-15-13-17(22)21-18(20-15)24-12-11-23-16-9-7-14(8-10-16)19(2,3)4/h7-10,13H,5-6,11-12H2,1-4H3,(H,20,21,22)
InChIKeyWVFHMTWUOCTXMJ-UHFFFAOYSA-N
XLogP4.19
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.50
LogP ≤ 54.19
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-propyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[2-(4-tert-butylphenoxy)ethylsulfanyl]-4-propyl-1H-pyrimidin-6-one (CID 136685035) is 2-[2-(4-tert-butylphenoxy)ethylsulfanyl]-4-propyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[2-(4-tert-butylphenoxy)ethylsulfanyl]-4-propyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[2-(4-tert-butylphenoxy)ethylsulfanyl]-4-propyl-1H-pyrimidin-6-one is CCCc1cc(=O)[nH]c(SCCOc2ccc(C(C)(C)C)cc2)n1.
What is the InChIKey of 2-[2-(4-tert-butylphenoxy)ethylsulfanyl]-4-propyl-1H-pyrimidin-6-one?
The InChIKey is WVFHMTWUOCTXMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O2S/c1-5-6-15-13-17(22)21-18(20-15)24-12-11-23-16-9-7-14(8-10-16)19(2,3)4/h7-10,13H,5-6,11-12H2,1-4H3,(H,20,21,22).
What are the key properties of 2-[2-(4-tert-butylphenoxy)ethylsulfanyl]-4-propyl-1H-pyrimidin-6-one?
2-[2-(4-tert-butylphenoxy)ethylsulfanyl]-4-propyl-1H-pyrimidin-6-one has a molecular weight of 346.50 g/mol, XLogP of 4.19, 7 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-propyl-1H-pyrimidin-6-one is sourced from PubChem (CID 136685035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).