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

C23H25N3O3S — CID 135512331

IUPAC2-(5-benzyl-4-hydroxy-6-oxo-1-phenylpyrimidin-2-yl)sulfanyl-N,N-diethylacetamide
SMILESCCN(CC)C(=O)CSc1nc(O)c(Cc2ccccc2)c(=O)n1-c1ccccc1
InChIInChI=1S/C23H25N3O3S/c1-3-25(4-2)20(27)16-30-23-24-21(28)19(15-17-11-7-5-8-12-17)22(29)26(23)18-13-9-6-10-14-18/h5-14,28H,3-4,15-16H2,1-2H3
InChIKeyFMGQSNGHLIFPAY-UHFFFAOYSA-N
MW423.54 g/mol
LogP3.49
Rot. Bonds8

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

2-(5-benzyl-4-hydroxy-6-oxo-1-phenylpyrimidin-2-yl)sulfanyl-N,N-diethylacetamide (PubChem CID 135512331) has the molecular formula C23H25N3O3S and a molecular weight of 423.54 g/mol. Its IUPAC name is 2-(5-benzyl-4-hydroxy-6-oxo-1-phenylpyrimidin-2-yl)sulfanyl-N,N-diethylacetamide.

Molecular Properties

Compound Name2-(5-benzyl-4-hydroxy-6-oxo-1-phenylpyrimidin-2-yl)sulfanyl-N,N-diethylacetamide
PubChem CID135512331
Molecular FormulaC23H25N3O3S
Molecular Weight423.54 g/mol
Exact Mass423.16
IUPAC Name2-(5-benzyl-4-hydroxy-6-oxo-1-phenylpyrimidin-2-yl)sulfanyl-N,N-diethylacetamide
SMILESCCN(CC)C(=O)CSc1nc(O)c(Cc2ccccc2)c(=O)n1-c1ccccc1
InChIInChI=1S/C23H25N3O3S/c1-3-25(4-2)20(27)16-30-23-24-21(28)19(15-17-11-7-5-8-12-17)22(29)26(23)18-13-9-6-10-14-18/h5-14,28H,3-4,15-16H2,1-2H3
InChIKeyFMGQSNGHLIFPAY-UHFFFAOYSA-N
XLogP3.49
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.54
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(5-benzyl-4-hydroxy-6-oxo-1-phenylpyrimidin-2-yl)sulfanyl-N,N-diethylacetamide?
The IUPAC name of 2-(5-benzyl-4-hydroxy-6-oxo-1-phenylpyrimidin-2-yl)sulfanyl-N,N-diethylacetamide (CID 135512331) is 2-(5-benzyl-4-hydroxy-6-oxo-1-phenylpyrimidin-2-yl)sulfanyl-N,N-diethylacetamide.
What is the SMILES notation for 2-(5-benzyl-4-hydroxy-6-oxo-1-phenylpyrimidin-2-yl)sulfanyl-N,N-diethylacetamide?
The canonical SMILES for 2-(5-benzyl-4-hydroxy-6-oxo-1-phenylpyrimidin-2-yl)sulfanyl-N,N-diethylacetamide is CCN(CC)C(=O)CSc1nc(O)c(Cc2ccccc2)c(=O)n1-c1ccccc1.
What is the InChIKey of 2-(5-benzyl-4-hydroxy-6-oxo-1-phenylpyrimidin-2-yl)sulfanyl-N,N-diethylacetamide?
The InChIKey is FMGQSNGHLIFPAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O3S/c1-3-25(4-2)20(27)16-30-23-24-21(28)19(15-17-11-7-5-8-12-17)22(29)26(23)18-13-9-6-10-14-18/h5-14,28H,3-4,15-16H2,1-2H3.
What are the key properties of 2-(5-benzyl-4-hydroxy-6-oxo-1-phenylpyrimidin-2-yl)sulfanyl-N,N-diethylacetamide?
2-(5-benzyl-4-hydroxy-6-oxo-1-phenylpyrimidin-2-yl)sulfanyl-N,N-diethylacetamide has a molecular weight of 423.54 g/mol, XLogP of 3.49, 8 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-phenylpyrimidin-2-yl)sulfanyl-N,N-diethylacetamide is sourced from PubChem (CID 135512331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).