6-hydroxy-3-(4-methoxyphenyl)-2-(2-oxo-2-piperidin-1-ylethyl)sulfanylpyrimidin-4-one

C18H21N3O4S — CID 135449204

IUPAC6-hydroxy-3-(4-methoxyphenyl)-2-(2-oxo-2-piperidin-1-ylethyl)sulfanylpyrimidin-4-one
SMILESCOc1ccc(-n2c(SCC(=O)N3CCCCC3)nc(O)cc2=O)cc1
InChIInChI=1S/C18H21N3O4S/c1-25-14-7-5-13(6-8-14)21-16(23)11-15(22)19-18(21)26-12-17(24)20-9-3-2-4-10-20/h5-8,11,22H,2-4,9-10,12H2,1H3
InChIKeyPDSDDFAHNCMIMI-UHFFFAOYSA-N
MW375.45 g/mol
LogP2.05
Rot. Bonds5

About 6-hydroxy-3-(4-methoxyphenyl)-2-(2-oxo-2-piperidin-1-ylethyl)sulfanylpyrimidin-4-one

6-hydroxy-3-(4-methoxyphenyl)-2-(2-oxo-2-piperidin-1-ylethyl)sulfanylpyrimidin-4-one (PubChem CID 135449204) has the molecular formula C18H21N3O4S and a molecular weight of 375.45 g/mol. Its IUPAC name is 6-hydroxy-3-(4-methoxyphenyl)-2-(2-oxo-2-piperidin-1-ylethyl)sulfanylpyrimidin-4-one.

Molecular Properties

Compound Name6-hydroxy-3-(4-methoxyphenyl)-2-(2-oxo-2-piperidin-1-ylethyl)sulfanylpyrimidin-4-one
PubChem CID135449204
Molecular FormulaC18H21N3O4S
Molecular Weight375.45 g/mol
Exact Mass375.13
IUPAC Name6-hydroxy-3-(4-methoxyphenyl)-2-(2-oxo-2-piperidin-1-ylethyl)sulfanylpyrimidin-4-one
SMILESCOc1ccc(-n2c(SCC(=O)N3CCCCC3)nc(O)cc2=O)cc1
InChIInChI=1S/C18H21N3O4S/c1-25-14-7-5-13(6-8-14)21-16(23)11-15(22)19-18(21)26-12-17(24)20-9-3-2-4-10-20/h5-8,11,22H,2-4,9-10,12H2,1H3
InChIKeyPDSDDFAHNCMIMI-UHFFFAOYSA-N
XLogP2.05
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-3-(4-methoxyphenyl)-2-(2-oxo-2-piperidin-1-ylethyl)sulfanylpyrimidin-4-one?
The IUPAC name of 6-hydroxy-3-(4-methoxyphenyl)-2-(2-oxo-2-piperidin-1-ylethyl)sulfanylpyrimidin-4-one (CID 135449204) is 6-hydroxy-3-(4-methoxyphenyl)-2-(2-oxo-2-piperidin-1-ylethyl)sulfanylpyrimidin-4-one.
What is the SMILES notation for 6-hydroxy-3-(4-methoxyphenyl)-2-(2-oxo-2-piperidin-1-ylethyl)sulfanylpyrimidin-4-one?
The canonical SMILES for 6-hydroxy-3-(4-methoxyphenyl)-2-(2-oxo-2-piperidin-1-ylethyl)sulfanylpyrimidin-4-one is COc1ccc(-n2c(SCC(=O)N3CCCCC3)nc(O)cc2=O)cc1.
What is the InChIKey of 6-hydroxy-3-(4-methoxyphenyl)-2-(2-oxo-2-piperidin-1-ylethyl)sulfanylpyrimidin-4-one?
The InChIKey is PDSDDFAHNCMIMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O4S/c1-25-14-7-5-13(6-8-14)21-16(23)11-15(22)19-18(21)26-12-17(24)20-9-3-2-4-10-20/h5-8,11,22H,2-4,9-10,12H2,1H3.
What are the key properties of 6-hydroxy-3-(4-methoxyphenyl)-2-(2-oxo-2-piperidin-1-ylethyl)sulfanylpyrimidin-4-one?
6-hydroxy-3-(4-methoxyphenyl)-2-(2-oxo-2-piperidin-1-ylethyl)sulfanylpyrimidin-4-one has a molecular weight of 375.45 g/mol, XLogP of 2.05, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-3-(4-methoxyphenyl)-2-(2-oxo-2-piperidin-1-ylethyl)sulfanylpyrimidin-4-one is sourced from PubChem (CID 135449204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).