2-(5-benzyl-4-hydroxy-6-oxo-1-prop-2-enylpyrimidin-2-yl)sulfanyl-N,N-diethylacetamide

C20H25N3O3S — CID 135447205

IUPAC2-(5-benzyl-4-hydroxy-6-oxo-1-prop-2-enylpyrimidin-2-yl)sulfanyl-N,N-diethylacetamide
SMILESC=CCn1c(SCC(=O)N(CC)CC)nc(O)c(Cc2ccccc2)c1=O
InChIInChI=1S/C20H25N3O3S/c1-4-12-23-19(26)16(13-15-10-8-7-9-11-15)18(25)21-20(23)27-14-17(24)22(5-2)6-3/h4,7-11,25H,1,5-6,12-14H2,2-3H3
InChIKeyCEETZHAPCFRVGN-UHFFFAOYSA-N
MW387.51 g/mol
LogP2.69
Rot. Bonds9

About 2-(5-benzyl-4-hydroxy-6-oxo-1-prop-2-enylpyrimidin-2-yl)sulfanyl-N,N-diethylacetamide

2-(5-benzyl-4-hydroxy-6-oxo-1-prop-2-enylpyrimidin-2-yl)sulfanyl-N,N-diethylacetamide (PubChem CID 135447205) has the molecular formula C20H25N3O3S and a molecular weight of 387.51 g/mol. Its IUPAC name is 2-(5-benzyl-4-hydroxy-6-oxo-1-prop-2-enylpyrimidin-2-yl)sulfanyl-N,N-diethylacetamide.

Molecular Properties

Compound Name2-(5-benzyl-4-hydroxy-6-oxo-1-prop-2-enylpyrimidin-2-yl)sulfanyl-N,N-diethylacetamide
PubChem CID135447205
Molecular FormulaC20H25N3O3S
Molecular Weight387.51 g/mol
Exact Mass387.16
IUPAC Name2-(5-benzyl-4-hydroxy-6-oxo-1-prop-2-enylpyrimidin-2-yl)sulfanyl-N,N-diethylacetamide
SMILESC=CCn1c(SCC(=O)N(CC)CC)nc(O)c(Cc2ccccc2)c1=O
InChIInChI=1S/C20H25N3O3S/c1-4-12-23-19(26)16(13-15-10-8-7-9-11-15)18(25)21-20(23)27-14-17(24)22(5-2)6-3/h4,7-11,25H,1,5-6,12-14H2,2-3H3
InChIKeyCEETZHAPCFRVGN-UHFFFAOYSA-N
XLogP2.69
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.51
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-benzyl-4-hydroxy-6-oxo-1-prop-2-enylpyrimidin-2-yl)sulfanyl-N,N-diethylacetamide?
The IUPAC name of 2-(5-benzyl-4-hydroxy-6-oxo-1-prop-2-enylpyrimidin-2-yl)sulfanyl-N,N-diethylacetamide (CID 135447205) is 2-(5-benzyl-4-hydroxy-6-oxo-1-prop-2-enylpyrimidin-2-yl)sulfanyl-N,N-diethylacetamide.
What is the SMILES notation for 2-(5-benzyl-4-hydroxy-6-oxo-1-prop-2-enylpyrimidin-2-yl)sulfanyl-N,N-diethylacetamide?
The canonical SMILES for 2-(5-benzyl-4-hydroxy-6-oxo-1-prop-2-enylpyrimidin-2-yl)sulfanyl-N,N-diethylacetamide is C=CCn1c(SCC(=O)N(CC)CC)nc(O)c(Cc2ccccc2)c1=O.
What is the InChIKey of 2-(5-benzyl-4-hydroxy-6-oxo-1-prop-2-enylpyrimidin-2-yl)sulfanyl-N,N-diethylacetamide?
The InChIKey is CEETZHAPCFRVGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O3S/c1-4-12-23-19(26)16(13-15-10-8-7-9-11-15)18(25)21-20(23)27-14-17(24)22(5-2)6-3/h4,7-11,25H,1,5-6,12-14H2,2-3H3.
What are the key properties of 2-(5-benzyl-4-hydroxy-6-oxo-1-prop-2-enylpyrimidin-2-yl)sulfanyl-N,N-diethylacetamide?
2-(5-benzyl-4-hydroxy-6-oxo-1-prop-2-enylpyrimidin-2-yl)sulfanyl-N,N-diethylacetamide has a molecular weight of 387.51 g/mol, XLogP of 2.69, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-benzyl-4-hydroxy-6-oxo-1-prop-2-enylpyrimidin-2-yl)sulfanyl-N,N-diethylacetamide is sourced from PubChem (CID 135447205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).