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

C15H18N2O3S — CID 135415737

IUPAC2-[2-(4-ethoxyphenoxy)ethylsulfanyl]-4-methyl-1H-pyrimidin-6-one
SMILESCCOc1ccc(OCCSc2nc(C)cc(=O)[nH]2)cc1
InChIInChI=1S/C15H18N2O3S/c1-3-19-12-4-6-13(7-5-12)20-8-9-21-15-16-11(2)10-14(18)17-15/h4-7,10H,3,8-9H2,1-2H3,(H,16,17,18)
InChIKeyLUAHPDNZYCFEPV-UHFFFAOYSA-N
MW306.39 g/mol
LogP2.65
Rot. Bonds7

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

2-[2-(4-ethoxyphenoxy)ethylsulfanyl]-4-methyl-1H-pyrimidin-6-one (PubChem CID 135415737) has the molecular formula C15H18N2O3S and a molecular weight of 306.39 g/mol. Its IUPAC name is 2-[2-(4-ethoxyphenoxy)ethylsulfanyl]-4-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[2-(4-ethoxyphenoxy)ethylsulfanyl]-4-methyl-1H-pyrimidin-6-one
PubChem CID135415737
Molecular FormulaC15H18N2O3S
Molecular Weight306.39 g/mol
Exact Mass306.10
IUPAC Name2-[2-(4-ethoxyphenoxy)ethylsulfanyl]-4-methyl-1H-pyrimidin-6-one
SMILESCCOc1ccc(OCCSc2nc(C)cc(=O)[nH]2)cc1
InChIInChI=1S/C15H18N2O3S/c1-3-19-12-4-6-13(7-5-12)20-8-9-21-15-16-11(2)10-14(18)17-15/h4-7,10H,3,8-9H2,1-2H3,(H,16,17,18)
InChIKeyLUAHPDNZYCFEPV-UHFFFAOYSA-N
XLogP2.65
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 52.65
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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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-ethoxyphenoxy)ethylsulfanyl]-4-methyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[2-(4-ethoxyphenoxy)ethylsulfanyl]-4-methyl-1H-pyrimidin-6-one (CID 135415737) is 2-[2-(4-ethoxyphenoxy)ethylsulfanyl]-4-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[2-(4-ethoxyphenoxy)ethylsulfanyl]-4-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[2-(4-ethoxyphenoxy)ethylsulfanyl]-4-methyl-1H-pyrimidin-6-one is CCOc1ccc(OCCSc2nc(C)cc(=O)[nH]2)cc1.
What is the InChIKey of 2-[2-(4-ethoxyphenoxy)ethylsulfanyl]-4-methyl-1H-pyrimidin-6-one?
The InChIKey is LUAHPDNZYCFEPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3S/c1-3-19-12-4-6-13(7-5-12)20-8-9-21-15-16-11(2)10-14(18)17-15/h4-7,10H,3,8-9H2,1-2H3,(H,16,17,18).
What are the key properties of 2-[2-(4-ethoxyphenoxy)ethylsulfanyl]-4-methyl-1H-pyrimidin-6-one?
2-[2-(4-ethoxyphenoxy)ethylsulfanyl]-4-methyl-1H-pyrimidin-6-one has a molecular weight of 306.39 g/mol, XLogP of 2.65, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-ethoxyphenoxy)ethylsulfanyl]-4-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135415737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).