2-(5-benzyl-4-hydroxy-6-oxo-1-phenylpyrimidin-2-yl)sulfanyl-N-(4-methylphenyl)acetamide

C26H23N3O3S — CID 135406765

IUPAC2-(5-benzyl-4-hydroxy-6-oxo-1-phenylpyrimidin-2-yl)sulfanyl-N-(4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)CSc2nc(O)c(Cc3ccccc3)c(=O)n2-c2ccccc2)cc1
InChIInChI=1S/C26H23N3O3S/c1-18-12-14-20(15-13-18)27-23(30)17-33-26-28-24(31)22(16-19-8-4-2-5-9-19)25(32)29(26)21-10-6-3-7-11-21/h2-15,31H,16-17H2,1H3,(H,27,30)
InChIKeyDLLYPEMDGITODH-UHFFFAOYSA-N
MW457.56 g/mol
LogP4.57
Rot. Bonds7

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

2-(5-benzyl-4-hydroxy-6-oxo-1-phenylpyrimidin-2-yl)sulfanyl-N-(4-methylphenyl)acetamide (PubChem CID 135406765) has the molecular formula C26H23N3O3S and a molecular weight of 457.56 g/mol. Its IUPAC name is 2-(5-benzyl-4-hydroxy-6-oxo-1-phenylpyrimidin-2-yl)sulfanyl-N-(4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-(5-benzyl-4-hydroxy-6-oxo-1-phenylpyrimidin-2-yl)sulfanyl-N-(4-methylphenyl)acetamide
PubChem CID135406765
Molecular FormulaC26H23N3O3S
Molecular Weight457.56 g/mol
Exact Mass457.15
IUPAC Name2-(5-benzyl-4-hydroxy-6-oxo-1-phenylpyrimidin-2-yl)sulfanyl-N-(4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)CSc2nc(O)c(Cc3ccccc3)c(=O)n2-c2ccccc2)cc1
InChIInChI=1S/C26H23N3O3S/c1-18-12-14-20(15-13-18)27-23(30)17-33-26-28-24(31)22(16-19-8-4-2-5-9-19)25(32)29(26)21-10-6-3-7-11-21/h2-15,31H,16-17H2,1H3,(H,27,30)
InChIKeyDLLYPEMDGITODH-UHFFFAOYSA-N
XLogP4.57
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.56
LogP ≤ 54.57
H-Bond Donors ≤ 52
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-(4-methylphenyl)acetamide?
The IUPAC name of 2-(5-benzyl-4-hydroxy-6-oxo-1-phenylpyrimidin-2-yl)sulfanyl-N-(4-methylphenyl)acetamide (CID 135406765) is 2-(5-benzyl-4-hydroxy-6-oxo-1-phenylpyrimidin-2-yl)sulfanyl-N-(4-methylphenyl)acetamide.
What is the SMILES notation for 2-(5-benzyl-4-hydroxy-6-oxo-1-phenylpyrimidin-2-yl)sulfanyl-N-(4-methylphenyl)acetamide?
The canonical SMILES for 2-(5-benzyl-4-hydroxy-6-oxo-1-phenylpyrimidin-2-yl)sulfanyl-N-(4-methylphenyl)acetamide is Cc1ccc(NC(=O)CSc2nc(O)c(Cc3ccccc3)c(=O)n2-c2ccccc2)cc1.
What is the InChIKey of 2-(5-benzyl-4-hydroxy-6-oxo-1-phenylpyrimidin-2-yl)sulfanyl-N-(4-methylphenyl)acetamide?
The InChIKey is DLLYPEMDGITODH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O3S/c1-18-12-14-20(15-13-18)27-23(30)17-33-26-28-24(31)22(16-19-8-4-2-5-9-19)25(32)29(26)21-10-6-3-7-11-21/h2-15,31H,16-17H2,1H3,(H,27,30).
What are the key properties of 2-(5-benzyl-4-hydroxy-6-oxo-1-phenylpyrimidin-2-yl)sulfanyl-N-(4-methylphenyl)acetamide?
2-(5-benzyl-4-hydroxy-6-oxo-1-phenylpyrimidin-2-yl)sulfanyl-N-(4-methylphenyl)acetamide has a molecular weight of 457.56 g/mol, XLogP of 4.57, 7 rotatable bonds, 2 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-(4-methylphenyl)acetamide is sourced from PubChem (CID 135406765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).