2-[[4-hydroxy-6-oxo-5-(3-phenylprop-2-enyl)-1H-pyrimidin-2-yl]sulfanyl]-N-[2-(4-hydroxyphenyl)ethyl]acetamide

C23H23N3O4S — CID 166066538

IUPAC2-[[4-hydroxy-6-oxo-5-(3-phenylprop-2-enyl)-1H-pyrimidin-2-yl]sulfanyl]-N-[2-(4-hydroxyphenyl)ethyl]acetamide
SMILESO=C(CSc1nc(O)c(CC=Cc2ccccc2)c(=O)[nH]1)NCCc1ccc(O)cc1
InChIInChI=1S/C23H23N3O4S/c27-18-11-9-17(10-12-18)13-14-24-20(28)15-31-23-25-21(29)19(22(30)26-23)8-4-7-16-5-2-1-3-6-16/h1-7,9-12,27H,8,13-15H2,(H,24,28)(H2,25,26,29,30)
InChIKeyJYNWLZOHCGUOLM-UHFFFAOYSA-N
MW437.52 g/mol
LogP2.89
Rot. Bonds9

About 2-[[4-hydroxy-6-oxo-5-(3-phenylprop-2-enyl)-1H-pyrimidin-2-yl]sulfanyl]-N-[2-(4-hydroxyphenyl)ethyl]acetamide

2-[[4-hydroxy-6-oxo-5-(3-phenylprop-2-enyl)-1H-pyrimidin-2-yl]sulfanyl]-N-[2-(4-hydroxyphenyl)ethyl]acetamide (PubChem CID 166066538) has the molecular formula C23H23N3O4S and a molecular weight of 437.52 g/mol. Its IUPAC name is 2-[[4-hydroxy-6-oxo-5-(3-phenylprop-2-enyl)-1H-pyrimidin-2-yl]sulfanyl]-N-[2-(4-hydroxyphenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-[[4-hydroxy-6-oxo-5-(3-phenylprop-2-enyl)-1H-pyrimidin-2-yl]sulfanyl]-N-[2-(4-hydroxyphenyl)ethyl]acetamide
PubChem CID166066538
Molecular FormulaC23H23N3O4S
Molecular Weight437.52 g/mol
Exact Mass437.14
IUPAC Name2-[[4-hydroxy-6-oxo-5-(3-phenylprop-2-enyl)-1H-pyrimidin-2-yl]sulfanyl]-N-[2-(4-hydroxyphenyl)ethyl]acetamide
SMILESO=C(CSc1nc(O)c(CC=Cc2ccccc2)c(=O)[nH]1)NCCc1ccc(O)cc1
InChIInChI=1S/C23H23N3O4S/c27-18-11-9-17(10-12-18)13-14-24-20(28)15-31-23-25-21(29)19(22(30)26-23)8-4-7-16-5-2-1-3-6-16/h1-7,9-12,27H,8,13-15H2,(H,24,28)(H2,25,26,29,30)
InChIKeyJYNWLZOHCGUOLM-UHFFFAOYSA-N
XLogP2.89
TPSA115.31 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.52
LogP ≤ 52.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-hydroxy-6-oxo-5-(3-phenylprop-2-enyl)-1H-pyrimidin-2-yl]sulfanyl]-N-[2-(4-hydroxyphenyl)ethyl]acetamide?
The IUPAC name of 2-[[4-hydroxy-6-oxo-5-(3-phenylprop-2-enyl)-1H-pyrimidin-2-yl]sulfanyl]-N-[2-(4-hydroxyphenyl)ethyl]acetamide (CID 166066538) is 2-[[4-hydroxy-6-oxo-5-(3-phenylprop-2-enyl)-1H-pyrimidin-2-yl]sulfanyl]-N-[2-(4-hydroxyphenyl)ethyl]acetamide.
What is the SMILES notation for 2-[[4-hydroxy-6-oxo-5-(3-phenylprop-2-enyl)-1H-pyrimidin-2-yl]sulfanyl]-N-[2-(4-hydroxyphenyl)ethyl]acetamide?
The canonical SMILES for 2-[[4-hydroxy-6-oxo-5-(3-phenylprop-2-enyl)-1H-pyrimidin-2-yl]sulfanyl]-N-[2-(4-hydroxyphenyl)ethyl]acetamide is O=C(CSc1nc(O)c(CC=Cc2ccccc2)c(=O)[nH]1)NCCc1ccc(O)cc1.
What is the InChIKey of 2-[[4-hydroxy-6-oxo-5-(3-phenylprop-2-enyl)-1H-pyrimidin-2-yl]sulfanyl]-N-[2-(4-hydroxyphenyl)ethyl]acetamide?
The InChIKey is JYNWLZOHCGUOLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O4S/c27-18-11-9-17(10-12-18)13-14-24-20(28)15-31-23-25-21(29)19(22(30)26-23)8-4-7-16-5-2-1-3-6-16/h1-7,9-12,27H,8,13-15H2,(H,24,28)(H2,25,26,29,30).
What are the key properties of 2-[[4-hydroxy-6-oxo-5-(3-phenylprop-2-enyl)-1H-pyrimidin-2-yl]sulfanyl]-N-[2-(4-hydroxyphenyl)ethyl]acetamide?
2-[[4-hydroxy-6-oxo-5-(3-phenylprop-2-enyl)-1H-pyrimidin-2-yl]sulfanyl]-N-[2-(4-hydroxyphenyl)ethyl]acetamide has a molecular weight of 437.52 g/mol, XLogP of 2.89, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-hydroxy-6-oxo-5-(3-phenylprop-2-enyl)-1H-pyrimidin-2-yl]sulfanyl]-N-[2-(4-hydroxyphenyl)ethyl]acetamide is sourced from PubChem (CID 166066538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).