2-[(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(furan-2-ylmethyl)acetamide

C13H15N3O3S — CID 135473413

IUPAC2-[(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(furan-2-ylmethyl)acetamide
SMILESCc1nc(SCC(=O)NCc2ccco2)[nH]c(=O)c1C
InChIInChI=1S/C13H15N3O3S/c1-8-9(2)15-13(16-12(8)18)20-7-11(17)14-6-10-4-3-5-19-10/h3-5H,6-7H2,1-2H3,(H,14,17)(H,15,16,18)
InChIKeyIKWSZFOOCOMPBI-UHFFFAOYSA-N
MW293.35 g/mol
LogP1.39
Rot. Bonds5

About 2-[(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(furan-2-ylmethyl)acetamide

2-[(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(furan-2-ylmethyl)acetamide (PubChem CID 135473413) has the molecular formula C13H15N3O3S and a molecular weight of 293.35 g/mol. Its IUPAC name is 2-[(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(furan-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(furan-2-ylmethyl)acetamide
PubChem CID135473413
Molecular FormulaC13H15N3O3S
Molecular Weight293.35 g/mol
Exact Mass293.08
IUPAC Name2-[(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(furan-2-ylmethyl)acetamide
SMILESCc1nc(SCC(=O)NCc2ccco2)[nH]c(=O)c1C
InChIInChI=1S/C13H15N3O3S/c1-8-9(2)15-13(16-12(8)18)20-7-11(17)14-6-10-4-3-5-19-10/h3-5H,6-7H2,1-2H3,(H,14,17)(H,15,16,18)
InChIKeyIKWSZFOOCOMPBI-UHFFFAOYSA-N
XLogP1.39
TPSA87.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.35
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(furan-2-ylmethyl)acetamide?
The IUPAC name of 2-[(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(furan-2-ylmethyl)acetamide (CID 135473413) is 2-[(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(furan-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(furan-2-ylmethyl)acetamide?
The canonical SMILES for 2-[(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(furan-2-ylmethyl)acetamide is Cc1nc(SCC(=O)NCc2ccco2)[nH]c(=O)c1C.
What is the InChIKey of 2-[(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(furan-2-ylmethyl)acetamide?
The InChIKey is IKWSZFOOCOMPBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3S/c1-8-9(2)15-13(16-12(8)18)20-7-11(17)14-6-10-4-3-5-19-10/h3-5H,6-7H2,1-2H3,(H,14,17)(H,15,16,18).
What are the key properties of 2-[(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(furan-2-ylmethyl)acetamide?
2-[(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(furan-2-ylmethyl)acetamide has a molecular weight of 293.35 g/mol, XLogP of 1.39, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(furan-2-ylmethyl)acetamide is sourced from PubChem (CID 135473413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).