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

C16H18N4O4S — CID 646513

IUPAC2-[(5-acetamido-4,6-dioxo-1H-pyrimidin-2-yl)sulfanyl]-N-(1-phenylethyl)acetamide
SMILESCC(=O)NC1C(=O)N=C(SCC(=O)NC(C)c2ccccc2)NC1=O
InChIInChI=1S/C16H18N4O4S/c1-9(11-6-4-3-5-7-11)17-12(22)8-25-16-19-14(23)13(15(24)20-16)18-10(2)21/h3-7,9,13H,8H2,1-2H3,(H,17,22)(H,18,21)(H,19,20,23,24)
InChIKeyURZMHVQQFHWDJY-UHFFFAOYSA-N
MW362.41 g/mol
LogP0.11
Rot. Bonds5

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

2-[(5-acetamido-4,6-dioxo-1H-pyrimidin-2-yl)sulfanyl]-N-(1-phenylethyl)acetamide (PubChem CID 646513) has the molecular formula C16H18N4O4S and a molecular weight of 362.41 g/mol. Its IUPAC name is 2-[(5-acetamido-4,6-dioxo-1H-pyrimidin-2-yl)sulfanyl]-N-(1-phenylethyl)acetamide.

Molecular Properties

Compound Name2-[(5-acetamido-4,6-dioxo-1H-pyrimidin-2-yl)sulfanyl]-N-(1-phenylethyl)acetamide
PubChem CID646513
Molecular FormulaC16H18N4O4S
Molecular Weight362.41 g/mol
Exact Mass362.10
IUPAC Name2-[(5-acetamido-4,6-dioxo-1H-pyrimidin-2-yl)sulfanyl]-N-(1-phenylethyl)acetamide
SMILESCC(=O)NC1C(=O)N=C(SCC(=O)NC(C)c2ccccc2)NC1=O
InChIInChI=1S/C16H18N4O4S/c1-9(11-6-4-3-5-7-11)17-12(22)8-25-16-19-14(23)13(15(24)20-16)18-10(2)21/h3-7,9,13H,8H2,1-2H3,(H,17,22)(H,18,21)(H,19,20,23,24)
InChIKeyURZMHVQQFHWDJY-UHFFFAOYSA-N
XLogP0.11
TPSA116.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.41
LogP ≤ 50.11
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

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
2-{[5-(acetylamino)-4,6-dioxo-1,4,5,6-tetrahydropyrimidin-2-yl]sulfanyl}-N-benzylacetamide
CID 652438
3-methyl-5-oxo-N-(1-phenylethyl)-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 5204342
2-{[6-amino-4-oxo-1-(2-phenylethyl)-1,4-dihydropyrimidin-2-yl]sulfanyl}-N-(1-phenylethyl)acetamide
CID 3511427
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
5-oxo-N-(1-phenylethyl)-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 3244968
2,3-dimethyl-5-oxo-N-(1-phenylethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 17248373
N-(1-phenylethyl)-2-{[6-phenyl-4-(trifluoromethyl)-1,4,5,6-tetrahydropyrimidin-2-yl]sulfanyl}acetamide
CID 4389998

Frequently Asked Questions

What is the IUPAC name of 2-[(5-acetamido-4,6-dioxo-1H-pyrimidin-2-yl)sulfanyl]-N-(1-phenylethyl)acetamide?
The IUPAC name of 2-[(5-acetamido-4,6-dioxo-1H-pyrimidin-2-yl)sulfanyl]-N-(1-phenylethyl)acetamide (CID 646513) is 2-[(5-acetamido-4,6-dioxo-1H-pyrimidin-2-yl)sulfanyl]-N-(1-phenylethyl)acetamide.
What is the SMILES notation for 2-[(5-acetamido-4,6-dioxo-1H-pyrimidin-2-yl)sulfanyl]-N-(1-phenylethyl)acetamide?
The canonical SMILES for 2-[(5-acetamido-4,6-dioxo-1H-pyrimidin-2-yl)sulfanyl]-N-(1-phenylethyl)acetamide is CC(=O)NC1C(=O)N=C(SCC(=O)NC(C)c2ccccc2)NC1=O.
What is the InChIKey of 2-[(5-acetamido-4,6-dioxo-1H-pyrimidin-2-yl)sulfanyl]-N-(1-phenylethyl)acetamide?
The InChIKey is URZMHVQQFHWDJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O4S/c1-9(11-6-4-3-5-7-11)17-12(22)8-25-16-19-14(23)13(15(24)20-16)18-10(2)21/h3-7,9,13H,8H2,1-2H3,(H,17,22)(H,18,21)(H,19,20,23,24).
What are the key properties of 2-[(5-acetamido-4,6-dioxo-1H-pyrimidin-2-yl)sulfanyl]-N-(1-phenylethyl)acetamide?
2-[(5-acetamido-4,6-dioxo-1H-pyrimidin-2-yl)sulfanyl]-N-(1-phenylethyl)acetamide has a molecular weight of 362.41 g/mol, XLogP of 0.11, 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-(1-phenylethyl)acetamide is sourced from PubChem (CID 646513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).