2-[2-(3,4-dimethylphenoxy)ethylsulfanyl]-5-(2-ethoxyethyl)-4-hydroxy-1H-pyrimidin-6-one

C18H24N2O4S — CID 3149890

IUPAC2-[2-(3,4-dimethylphenoxy)ethylsulfanyl]-5-(2-ethoxyethyl)-4-hydroxy-1H-pyrimidin-6-one
SMILESCCOCCc1c(O)nc(SCCOc2ccc(C)c(C)c2)[nH]c1=O
InChIInChI=1S/C18H24N2O4S/c1-4-23-8-7-15-16(21)19-18(20-17(15)22)25-10-9-24-14-6-5-12(2)13(3)11-14/h5-6,11H,4,7-10H2,1-3H3,(H2,19,20,21,22)
InChIKeyIYLPPPMPJSXREY-UHFFFAOYSA-N
MW364.47 g/mol
LogP2.84
Rot. Bonds9

About 2-[2-(3,4-dimethylphenoxy)ethylsulfanyl]-5-(2-ethoxyethyl)-4-hydroxy-1H-pyrimidin-6-one

2-[2-(3,4-dimethylphenoxy)ethylsulfanyl]-5-(2-ethoxyethyl)-4-hydroxy-1H-pyrimidin-6-one (PubChem CID 3149890) has the molecular formula C18H24N2O4S and a molecular weight of 364.47 g/mol. Its IUPAC name is 2-[2-(3,4-dimethylphenoxy)ethylsulfanyl]-5-(2-ethoxyethyl)-4-hydroxy-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[2-(3,4-dimethylphenoxy)ethylsulfanyl]-5-(2-ethoxyethyl)-4-hydroxy-1H-pyrimidin-6-one
PubChem CID3149890
Molecular FormulaC18H24N2O4S
Molecular Weight364.47 g/mol
Exact Mass364.15
IUPAC Name2-[2-(3,4-dimethylphenoxy)ethylsulfanyl]-5-(2-ethoxyethyl)-4-hydroxy-1H-pyrimidin-6-one
SMILESCCOCCc1c(O)nc(SCCOc2ccc(C)c(C)c2)[nH]c1=O
InChIInChI=1S/C18H24N2O4S/c1-4-23-8-7-15-16(21)19-18(20-17(15)22)25-10-9-24-14-6-5-12(2)13(3)11-14/h5-6,11H,4,7-10H2,1-3H3,(H2,19,20,21,22)
InChIKeyIYLPPPMPJSXREY-UHFFFAOYSA-N
XLogP2.84
TPSA84.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.47
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(3,4-dimethylphenoxy)ethylsulfanyl]-5-(2-ethoxyethyl)-4-hydroxy-1H-pyrimidin-6-one?
The IUPAC name of 2-[2-(3,4-dimethylphenoxy)ethylsulfanyl]-5-(2-ethoxyethyl)-4-hydroxy-1H-pyrimidin-6-one (CID 3149890) is 2-[2-(3,4-dimethylphenoxy)ethylsulfanyl]-5-(2-ethoxyethyl)-4-hydroxy-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[2-(3,4-dimethylphenoxy)ethylsulfanyl]-5-(2-ethoxyethyl)-4-hydroxy-1H-pyrimidin-6-one?
The canonical SMILES for 2-[2-(3,4-dimethylphenoxy)ethylsulfanyl]-5-(2-ethoxyethyl)-4-hydroxy-1H-pyrimidin-6-one is CCOCCc1c(O)nc(SCCOc2ccc(C)c(C)c2)[nH]c1=O.
What is the InChIKey of 2-[2-(3,4-dimethylphenoxy)ethylsulfanyl]-5-(2-ethoxyethyl)-4-hydroxy-1H-pyrimidin-6-one?
The InChIKey is IYLPPPMPJSXREY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O4S/c1-4-23-8-7-15-16(21)19-18(20-17(15)22)25-10-9-24-14-6-5-12(2)13(3)11-14/h5-6,11H,4,7-10H2,1-3H3,(H2,19,20,21,22).
What are the key properties of 2-[2-(3,4-dimethylphenoxy)ethylsulfanyl]-5-(2-ethoxyethyl)-4-hydroxy-1H-pyrimidin-6-one?
2-[2-(3,4-dimethylphenoxy)ethylsulfanyl]-5-(2-ethoxyethyl)-4-hydroxy-1H-pyrimidin-6-one has a molecular weight of 364.47 g/mol, XLogP of 2.84, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4-dimethylphenoxy)ethylsulfanyl]-5-(2-ethoxyethyl)-4-hydroxy-1H-pyrimidin-6-one is sourced from PubChem (CID 3149890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).