2-[(5-benzyl-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N,N-diethylacetamide

C17H21N3O3S — CID 780371

IUPAC2-[(5-benzyl-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N,N-diethylacetamide
SMILESCCN(CC)C(=O)CSc1nc(O)c(Cc2ccccc2)c(=O)[nH]1
InChIInChI=1S/C17H21N3O3S/c1-3-20(4-2)14(21)11-24-17-18-15(22)13(16(23)19-17)10-12-8-6-5-7-9-12/h5-9H,3-4,10-11H2,1-2H3,(H2,18,19,22,23)
InChIKeyGPRRVOGOCVQWIH-UHFFFAOYSA-N
MW347.44 g/mol
LogP2.03
Rot. Bonds7

About 2-[(5-benzyl-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N,N-diethylacetamide

2-[(5-benzyl-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N,N-diethylacetamide (PubChem CID 780371) has the molecular formula C17H21N3O3S and a molecular weight of 347.44 g/mol. Its IUPAC name is 2-[(5-benzyl-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N,N-diethylacetamide.

Molecular Properties

Compound Name2-[(5-benzyl-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N,N-diethylacetamide
PubChem CID780371
Molecular FormulaC17H21N3O3S
Molecular Weight347.44 g/mol
Exact Mass347.13
IUPAC Name2-[(5-benzyl-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N,N-diethylacetamide
SMILESCCN(CC)C(=O)CSc1nc(O)c(Cc2ccccc2)c(=O)[nH]1
InChIInChI=1S/C17H21N3O3S/c1-3-20(4-2)14(21)11-24-17-18-15(22)13(16(23)19-17)10-12-8-6-5-7-9-12/h5-9H,3-4,10-11H2,1-2H3,(H2,18,19,22,23)
InChIKeyGPRRVOGOCVQWIH-UHFFFAOYSA-N
XLogP2.03
TPSA86.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-benzyl-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N,N-diethylacetamide?
The IUPAC name of 2-[(5-benzyl-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N,N-diethylacetamide (CID 780371) is 2-[(5-benzyl-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N,N-diethylacetamide.
What is the SMILES notation for 2-[(5-benzyl-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N,N-diethylacetamide?
The canonical SMILES for 2-[(5-benzyl-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N,N-diethylacetamide is CCN(CC)C(=O)CSc1nc(O)c(Cc2ccccc2)c(=O)[nH]1.
What is the InChIKey of 2-[(5-benzyl-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N,N-diethylacetamide?
The InChIKey is GPRRVOGOCVQWIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3S/c1-3-20(4-2)14(21)11-24-17-18-15(22)13(16(23)19-17)10-12-8-6-5-7-9-12/h5-9H,3-4,10-11H2,1-2H3,(H2,18,19,22,23).
What are the key properties of 2-[(5-benzyl-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N,N-diethylacetamide?
2-[(5-benzyl-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N,N-diethylacetamide has a molecular weight of 347.44 g/mol, XLogP of 2.03, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-benzyl-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N,N-diethylacetamide is sourced from PubChem (CID 780371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).