2-(5-ethyl-4-hydroxy-6-oxo-1-prop-2-enylpyrimidin-2-yl)sulfanyl-N-(2-methoxyphenyl)acetamide

C18H21N3O4S — CID 135449247

IUPAC2-(5-ethyl-4-hydroxy-6-oxo-1-prop-2-enylpyrimidin-2-yl)sulfanyl-N-(2-methoxyphenyl)acetamide
SMILESC=CCn1c(SCC(=O)Nc2ccccc2OC)nc(O)c(CC)c1=O
InChIInChI=1S/C18H21N3O4S/c1-4-10-21-17(24)12(5-2)16(23)20-18(21)26-11-15(22)19-13-8-6-7-9-14(13)25-3/h4,6-9,23H,1,5,10-11H2,2-3H3,(H,19,22)
InChIKeyAGKUSQDZCGUZSB-UHFFFAOYSA-N
MW375.45 g/mol
LogP2.44
Rot. Bonds8

About 2-(5-ethyl-4-hydroxy-6-oxo-1-prop-2-enylpyrimidin-2-yl)sulfanyl-N-(2-methoxyphenyl)acetamide

2-(5-ethyl-4-hydroxy-6-oxo-1-prop-2-enylpyrimidin-2-yl)sulfanyl-N-(2-methoxyphenyl)acetamide (PubChem CID 135449247) has the molecular formula C18H21N3O4S and a molecular weight of 375.45 g/mol. Its IUPAC name is 2-(5-ethyl-4-hydroxy-6-oxo-1-prop-2-enylpyrimidin-2-yl)sulfanyl-N-(2-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-(5-ethyl-4-hydroxy-6-oxo-1-prop-2-enylpyrimidin-2-yl)sulfanyl-N-(2-methoxyphenyl)acetamide
PubChem CID135449247
Molecular FormulaC18H21N3O4S
Molecular Weight375.45 g/mol
Exact Mass375.13
IUPAC Name2-(5-ethyl-4-hydroxy-6-oxo-1-prop-2-enylpyrimidin-2-yl)sulfanyl-N-(2-methoxyphenyl)acetamide
SMILESC=CCn1c(SCC(=O)Nc2ccccc2OC)nc(O)c(CC)c1=O
InChIInChI=1S/C18H21N3O4S/c1-4-10-21-17(24)12(5-2)16(23)20-18(21)26-11-15(22)19-13-8-6-7-9-14(13)25-3/h4,6-9,23H,1,5,10-11H2,2-3H3,(H,19,22)
InChIKeyAGKUSQDZCGUZSB-UHFFFAOYSA-N
XLogP2.44
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(5-ethyl-4-hydroxy-6-oxo-1-prop-2-enylpyrimidin-2-yl)sulfanyl-N-(2-methoxyphenyl)acetamide?
The IUPAC name of 2-(5-ethyl-4-hydroxy-6-oxo-1-prop-2-enylpyrimidin-2-yl)sulfanyl-N-(2-methoxyphenyl)acetamide (CID 135449247) is 2-(5-ethyl-4-hydroxy-6-oxo-1-prop-2-enylpyrimidin-2-yl)sulfanyl-N-(2-methoxyphenyl)acetamide.
What is the SMILES notation for 2-(5-ethyl-4-hydroxy-6-oxo-1-prop-2-enylpyrimidin-2-yl)sulfanyl-N-(2-methoxyphenyl)acetamide?
The canonical SMILES for 2-(5-ethyl-4-hydroxy-6-oxo-1-prop-2-enylpyrimidin-2-yl)sulfanyl-N-(2-methoxyphenyl)acetamide is C=CCn1c(SCC(=O)Nc2ccccc2OC)nc(O)c(CC)c1=O.
What is the InChIKey of 2-(5-ethyl-4-hydroxy-6-oxo-1-prop-2-enylpyrimidin-2-yl)sulfanyl-N-(2-methoxyphenyl)acetamide?
The InChIKey is AGKUSQDZCGUZSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O4S/c1-4-10-21-17(24)12(5-2)16(23)20-18(21)26-11-15(22)19-13-8-6-7-9-14(13)25-3/h4,6-9,23H,1,5,10-11H2,2-3H3,(H,19,22).
What are the key properties of 2-(5-ethyl-4-hydroxy-6-oxo-1-prop-2-enylpyrimidin-2-yl)sulfanyl-N-(2-methoxyphenyl)acetamide?
2-(5-ethyl-4-hydroxy-6-oxo-1-prop-2-enylpyrimidin-2-yl)sulfanyl-N-(2-methoxyphenyl)acetamide has a molecular weight of 375.45 g/mol, XLogP of 2.44, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-ethyl-4-hydroxy-6-oxo-1-prop-2-enylpyrimidin-2-yl)sulfanyl-N-(2-methoxyphenyl)acetamide is sourced from PubChem (CID 135449247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).