2-[(5-acetamido-4,6-dioxo-1H-pyrimidin-2-yl)sulfanyl]-N-benzylacetamide

C15H16N4O4S — CID 652438

IUPAC2-[(5-acetamido-4,6-dioxo-1H-pyrimidin-2-yl)sulfanyl]-N-benzylacetamide
SMILESCC(=O)NC1C(=O)N=C(SCC(=O)NCc2ccccc2)NC1=O
InChIInChI=1S/C15H16N4O4S/c1-9(20)17-12-13(22)18-15(19-14(12)23)24-8-11(21)16-7-10-5-3-2-4-6-10/h2-6,12H,7-8H2,1H3,(H,16,21)(H,17,20)(H,18,19,22,23)
InChIKeyKIRUWFGTSPCTNY-UHFFFAOYSA-N
MW348.38 g/mol
LogP-0.45
Rot. Bonds5

About 2-[(5-acetamido-4,6-dioxo-1H-pyrimidin-2-yl)sulfanyl]-N-benzylacetamide

2-[(5-acetamido-4,6-dioxo-1H-pyrimidin-2-yl)sulfanyl]-N-benzylacetamide (PubChem CID 652438) has the molecular formula C15H16N4O4S and a molecular weight of 348.38 g/mol. Its IUPAC name is 2-[(5-acetamido-4,6-dioxo-1H-pyrimidin-2-yl)sulfanyl]-N-benzylacetamide.

Molecular Properties

Compound Name2-[(5-acetamido-4,6-dioxo-1H-pyrimidin-2-yl)sulfanyl]-N-benzylacetamide
PubChem CID652438
Molecular FormulaC15H16N4O4S
Molecular Weight348.38 g/mol
Exact Mass348.09
IUPAC Name2-[(5-acetamido-4,6-dioxo-1H-pyrimidin-2-yl)sulfanyl]-N-benzylacetamide
SMILESCC(=O)NC1C(=O)N=C(SCC(=O)NCc2ccccc2)NC1=O
InChIInChI=1S/C15H16N4O4S/c1-9(20)17-12-13(22)18-15(19-14(12)23)24-8-11(21)16-7-10-5-3-2-4-6-10/h2-6,12H,7-8H2,1H3,(H,16,21)(H,17,20)(H,18,19,22,23)
InChIKeyKIRUWFGTSPCTNY-UHFFFAOYSA-N
XLogP-0.45
TPSA116.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.38
LogP ≤ 5-0.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N-[(2S)-1-(4,5-dihydro-1,3-thiazol-2-ylamino)-3-methyl-1-oxobutan-2-yl]benzamide
CID 892629
2-(6-amino-4-oxo-1-prop-2-enylpyrimidin-2-yl)sulfanyl-N-(1-phenylethyl)acetamide
CID 2942184
N-benzhydryl-2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)acetamide
CID 2340303
CID 646513
CID 646513
N-[1-(4,5-Dihydro-thiazol-2-ylcarbamoyl)-2-methyl-propyl]-benzamide
CID 2942103
N-benzyl-2-[(5-hydroxy-6-methyl-1,2,4-triazin-3-yl)thio]acetamide
CID 135402510
2-{[5-(acetylamino)-4,6-dioxo-1,4,5,6-tetrahydropyrimidin-2-yl]thio}-N-(2,6-dimethylphenyl)acetamide
CID 3152981
N-[2-(benzylsulfanyl)-4,6-dioxo-1,4,5,6-tetrahydropyrimidin-5-yl]acetamide
CID 2900793
US10065972, Example 532
CID 136214103
2-[(6-methyl-5-oxo-4,5-dihydro-1,2,4-triazin-3-yl)sulfanyl]-N-(1-phenylethyl)acetamide
CID 135447156
2-(benzylamino)-2-oxoethyl N'-cyano-N-prop-2-en-1-ylcarbamimidothioate
CID 660647
5-oxo-N-(1-phenylethyl)-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 3244968

Frequently Asked Questions

What is the IUPAC name of 2-[(5-acetamido-4,6-dioxo-1H-pyrimidin-2-yl)sulfanyl]-N-benzylacetamide?
The IUPAC name of 2-[(5-acetamido-4,6-dioxo-1H-pyrimidin-2-yl)sulfanyl]-N-benzylacetamide (CID 652438) is 2-[(5-acetamido-4,6-dioxo-1H-pyrimidin-2-yl)sulfanyl]-N-benzylacetamide.
What is the SMILES notation for 2-[(5-acetamido-4,6-dioxo-1H-pyrimidin-2-yl)sulfanyl]-N-benzylacetamide?
The canonical SMILES for 2-[(5-acetamido-4,6-dioxo-1H-pyrimidin-2-yl)sulfanyl]-N-benzylacetamide is CC(=O)NC1C(=O)N=C(SCC(=O)NCc2ccccc2)NC1=O.
What is the InChIKey of 2-[(5-acetamido-4,6-dioxo-1H-pyrimidin-2-yl)sulfanyl]-N-benzylacetamide?
The InChIKey is KIRUWFGTSPCTNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O4S/c1-9(20)17-12-13(22)18-15(19-14(12)23)24-8-11(21)16-7-10-5-3-2-4-6-10/h2-6,12H,7-8H2,1H3,(H,16,21)(H,17,20)(H,18,19,22,23).
What are the key properties of 2-[(5-acetamido-4,6-dioxo-1H-pyrimidin-2-yl)sulfanyl]-N-benzylacetamide?
2-[(5-acetamido-4,6-dioxo-1H-pyrimidin-2-yl)sulfanyl]-N-benzylacetamide has a molecular weight of 348.38 g/mol, XLogP of -0.45, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-acetamido-4,6-dioxo-1H-pyrimidin-2-yl)sulfanyl]-N-benzylacetamide is sourced from PubChem (CID 652438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).