2-(2-benzylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-N-butan-2-ylacetamide

C17H21N3O2S — CID 136615660

IUPAC2-(2-benzylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-N-butan-2-ylacetamide
SMILESCCC(C)NC(=O)Cc1cc(=O)[nH]c(SCc2ccccc2)n1
InChIInChI=1S/C17H21N3O2S/c1-3-12(2)18-15(21)9-14-10-16(22)20-17(19-14)23-11-13-7-5-4-6-8-13/h4-8,10,12H,3,9,11H2,1-2H3,(H,18,21)(H,19,20,22)
InChIKeyXXVDWBWMINHZFQ-UHFFFAOYSA-N
MW331.44 g/mol
LogP2.52
Rot. Bonds7

About 2-(2-benzylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-N-butan-2-ylacetamide

2-(2-benzylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-N-butan-2-ylacetamide (PubChem CID 136615660) has the molecular formula C17H21N3O2S and a molecular weight of 331.44 g/mol. Its IUPAC name is 2-(2-benzylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-N-butan-2-ylacetamide.

Molecular Properties

Compound Name2-(2-benzylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-N-butan-2-ylacetamide
PubChem CID136615660
Molecular FormulaC17H21N3O2S
Molecular Weight331.44 g/mol
Exact Mass331.14
IUPAC Name2-(2-benzylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-N-butan-2-ylacetamide
SMILESCCC(C)NC(=O)Cc1cc(=O)[nH]c(SCc2ccccc2)n1
InChIInChI=1S/C17H21N3O2S/c1-3-12(2)18-15(21)9-14-10-16(22)20-17(19-14)23-11-13-7-5-4-6-8-13/h4-8,10,12H,3,9,11H2,1-2H3,(H,18,21)(H,19,20,22)
InChIKeyXXVDWBWMINHZFQ-UHFFFAOYSA-N
XLogP2.52
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-benzylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-N-(2-ethoxyphenyl)acetamide
CID 136615683
2-(2-benzylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-N-(4-phenoxyphenyl)acetamide
CID 136615688
2-(2-benzylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-N-(3-chloro-4-methylphenyl)acetamide
CID 135952655
2-(2-benzylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-N-(3-methylsulfanylphenyl)acetamide
CID 135952658
2-(2-benzylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-N-[4-(dimethylamino)phenyl]acetamide
CID 136615685
ethyl 4-[[2-(2-benzylsulfanyl-6-oxo-1H-pyrimidin-4-yl)acetyl]amino]benzoate
CID 136615686
2-[2-[(4-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-N-(2-methylpropyl)acetamide
CID 136615773
2-[2-[(4-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-N-(2-methylsulfanylphenyl)acetamide
CID 135885967
N-benzyl-2-[2-[(4-nitrophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide
CID 136616829
2-benzylsulfanyl-6-oxo-1H-pyrimidine-4-carboxylic acid
CID 135403625
N-[(3-methoxyphenyl)methyl]-2-[2-[(3-methoxyphenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide
CID 136615935
2-[2-[(4-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-N-(4-propan-2-ylphenyl)acetamide
CID 136615744

Frequently Asked Questions

What is the IUPAC name of 2-(2-benzylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-N-butan-2-ylacetamide?
The IUPAC name of 2-(2-benzylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-N-butan-2-ylacetamide (CID 136615660) is 2-(2-benzylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-N-butan-2-ylacetamide.
What is the SMILES notation for 2-(2-benzylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-N-butan-2-ylacetamide?
The canonical SMILES for 2-(2-benzylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-N-butan-2-ylacetamide is CCC(C)NC(=O)Cc1cc(=O)[nH]c(SCc2ccccc2)n1.
What is the InChIKey of 2-(2-benzylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-N-butan-2-ylacetamide?
The InChIKey is XXVDWBWMINHZFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O2S/c1-3-12(2)18-15(21)9-14-10-16(22)20-17(19-14)23-11-13-7-5-4-6-8-13/h4-8,10,12H,3,9,11H2,1-2H3,(H,18,21)(H,19,20,22).
What are the key properties of 2-(2-benzylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-N-butan-2-ylacetamide?
2-(2-benzylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-N-butan-2-ylacetamide has a molecular weight of 331.44 g/mol, XLogP of 2.52, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-benzylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-N-butan-2-ylacetamide is sourced from PubChem (CID 136615660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).