N-(1-benzyl-2-benzylsulfanyl-6-oxopyrimidin-4-yl)acetamide

C20H19N3O2S — CID 90681272

IUPACN-(1-benzyl-2-benzylsulfanyl-6-oxopyrimidin-4-yl)acetamide
SMILESCC(=O)Nc1cc(=O)n(Cc2ccccc2)c(SCc2ccccc2)n1
InChIInChI=1S/C20H19N3O2S/c1-15(24)21-18-12-19(25)23(13-16-8-4-2-5-9-16)20(22-18)26-14-17-10-6-3-7-11-17/h2-12H,13-14H2,1H3,(H,21,24)
InChIKeyWRXWKGBIXLIKJF-UHFFFAOYSA-N
MW365.46 g/mol
LogP3.54
Rot. Bonds6

About N-(1-benzyl-2-benzylsulfanyl-6-oxopyrimidin-4-yl)acetamide

N-(1-benzyl-2-benzylsulfanyl-6-oxopyrimidin-4-yl)acetamide (PubChem CID 90681272) has the molecular formula C20H19N3O2S and a molecular weight of 365.46 g/mol. Its IUPAC name is N-(1-benzyl-2-benzylsulfanyl-6-oxopyrimidin-4-yl)acetamide.

Molecular Properties

Compound NameN-(1-benzyl-2-benzylsulfanyl-6-oxopyrimidin-4-yl)acetamide
PubChem CID90681272
Molecular FormulaC20H19N3O2S
Molecular Weight365.46 g/mol
Exact Mass365.12
IUPAC NameN-(1-benzyl-2-benzylsulfanyl-6-oxopyrimidin-4-yl)acetamide
SMILESCC(=O)Nc1cc(=O)n(Cc2ccccc2)c(SCc2ccccc2)n1
InChIInChI=1S/C20H19N3O2S/c1-15(24)21-18-12-19(25)23(13-16-8-4-2-5-9-16)20(22-18)26-14-17-10-6-3-7-11-17/h2-12H,13-14H2,1H3,(H,21,24)
InChIKeyWRXWKGBIXLIKJF-UHFFFAOYSA-N
XLogP3.54
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.46
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(1-benzyl-2-benzylsulfanyl-6-oxopyrimidin-4-yl)acetamide?
The IUPAC name of N-(1-benzyl-2-benzylsulfanyl-6-oxopyrimidin-4-yl)acetamide (CID 90681272) is N-(1-benzyl-2-benzylsulfanyl-6-oxopyrimidin-4-yl)acetamide.
What is the SMILES notation for N-(1-benzyl-2-benzylsulfanyl-6-oxopyrimidin-4-yl)acetamide?
The canonical SMILES for N-(1-benzyl-2-benzylsulfanyl-6-oxopyrimidin-4-yl)acetamide is CC(=O)Nc1cc(=O)n(Cc2ccccc2)c(SCc2ccccc2)n1.
What is the InChIKey of N-(1-benzyl-2-benzylsulfanyl-6-oxopyrimidin-4-yl)acetamide?
The InChIKey is WRXWKGBIXLIKJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O2S/c1-15(24)21-18-12-19(25)23(13-16-8-4-2-5-9-16)20(22-18)26-14-17-10-6-3-7-11-17/h2-12H,13-14H2,1H3,(H,21,24).
What are the key properties of N-(1-benzyl-2-benzylsulfanyl-6-oxopyrimidin-4-yl)acetamide?
N-(1-benzyl-2-benzylsulfanyl-6-oxopyrimidin-4-yl)acetamide has a molecular weight of 365.46 g/mol, XLogP of 3.54, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzyl-2-benzylsulfanyl-6-oxopyrimidin-4-yl)acetamide is sourced from PubChem (CID 90681272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).