2-(2-benzylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-N-[4-(dimethylamino)phenyl]acetamide

C21H22N4O2S — CID 136615685

IUPAC2-(2-benzylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-N-[4-(dimethylamino)phenyl]acetamide
SMILESCN(C)c1ccc(NC(=O)Cc2cc(=O)[nH]c(SCc3ccccc3)n2)cc1
InChIInChI=1S/C21H22N4O2S/c1-25(2)18-10-8-16(9-11-18)22-19(26)12-17-13-20(27)24-21(23-17)28-14-15-6-4-3-5-7-15/h3-11,13H,12,14H2,1-2H3,(H,22,26)(H,23,24,27)
InChIKeyABOINOMSNKBMKU-UHFFFAOYSA-N
MW394.50 g/mol
LogP3.31
Rot. Bonds7

About 2-(2-benzylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-N-[4-(dimethylamino)phenyl]acetamide

2-(2-benzylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-N-[4-(dimethylamino)phenyl]acetamide (PubChem CID 136615685) has the molecular formula C21H22N4O2S and a molecular weight of 394.50 g/mol. Its IUPAC name is 2-(2-benzylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-N-[4-(dimethylamino)phenyl]acetamide.

Molecular Properties

Compound Name2-(2-benzylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-N-[4-(dimethylamino)phenyl]acetamide
PubChem CID136615685
Molecular FormulaC21H22N4O2S
Molecular Weight394.50 g/mol
Exact Mass394.15
IUPAC Name2-(2-benzylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-N-[4-(dimethylamino)phenyl]acetamide
SMILESCN(C)c1ccc(NC(=O)Cc2cc(=O)[nH]c(SCc3ccccc3)n2)cc1
InChIInChI=1S/C21H22N4O2S/c1-25(2)18-10-8-16(9-11-18)22-19(26)12-17-13-20(27)24-21(23-17)28-14-15-6-4-3-5-7-15/h3-11,13H,12,14H2,1-2H3,(H,22,26)(H,23,24,27)
InChIKeyABOINOMSNKBMKU-UHFFFAOYSA-N
XLogP3.31
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

2-(2-benzylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-N-(4-phenoxyphenyl)acetamide
CID 136615688
ethyl 4-[[2-(2-benzylsulfanyl-6-oxo-1H-pyrimidin-4-yl)acetyl]amino]benzoate
CID 136615686
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
N-(4-chlorophenyl)-2-[2-[(3-chlorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide
CID 136616016
2-[2-[(4-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-N-(4-propan-2-ylphenyl)acetamide
CID 136615744
N-(4-acetamidophenyl)-2-[2-[(3-methoxyphenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide
CID 136615948
N-(4-bromophenyl)-2-[2-[(4-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide
CID 136615795
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-butan-2-ylacetamide
CID 136615660
N-(4-ethoxyphenyl)-2-[2-[(3-methoxyphenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide
CID 136615913
2-[2-[(4-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-N-(2-methylsulfanylphenyl)acetamide
CID 135885967

Frequently Asked Questions

What is the IUPAC name of 2-(2-benzylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-N-[4-(dimethylamino)phenyl]acetamide?
The IUPAC name of 2-(2-benzylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-N-[4-(dimethylamino)phenyl]acetamide (CID 136615685) is 2-(2-benzylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-N-[4-(dimethylamino)phenyl]acetamide.
What is the SMILES notation for 2-(2-benzylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-N-[4-(dimethylamino)phenyl]acetamide?
The canonical SMILES for 2-(2-benzylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-N-[4-(dimethylamino)phenyl]acetamide is CN(C)c1ccc(NC(=O)Cc2cc(=O)[nH]c(SCc3ccccc3)n2)cc1.
What is the InChIKey of 2-(2-benzylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-N-[4-(dimethylamino)phenyl]acetamide?
The InChIKey is ABOINOMSNKBMKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O2S/c1-25(2)18-10-8-16(9-11-18)22-19(26)12-17-13-20(27)24-21(23-17)28-14-15-6-4-3-5-7-15/h3-11,13H,12,14H2,1-2H3,(H,22,26)(H,23,24,27).
What are the key properties of 2-(2-benzylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-N-[4-(dimethylamino)phenyl]acetamide?
2-(2-benzylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-N-[4-(dimethylamino)phenyl]acetamide has a molecular weight of 394.50 g/mol, XLogP of 3.31, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-benzylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-N-[4-(dimethylamino)phenyl]acetamide is sourced from PubChem (CID 136615685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).