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

C16H18N4O4S — CID 3152981

IUPAC2-[(5-acetamido-4,6-dioxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2,6-dimethylphenyl)acetamide
SMILESCC(=O)NC1C(=O)N=C(SCC(=O)Nc2c(C)cccc2C)NC1=O
InChIInChI=1S/C16H18N4O4S/c1-8-5-4-6-9(2)12(8)18-11(22)7-25-16-19-14(23)13(15(24)20-16)17-10(3)21/h4-6,13H,7H2,1-3H3,(H,17,21)(H,18,22)(H,19,20,23,24)
InChIKeyVKHOWRFFZSGKFE-UHFFFAOYSA-N
MW362.41 g/mol
LogP0.49
Rot. Bonds4

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

2-[(5-acetamido-4,6-dioxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2,6-dimethylphenyl)acetamide (PubChem CID 3152981) 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-(2,6-dimethylphenyl)acetamide.

Molecular Properties

Compound Name2-[(5-acetamido-4,6-dioxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2,6-dimethylphenyl)acetamide
PubChem CID3152981
Molecular FormulaC16H18N4O4S
Molecular Weight362.41 g/mol
Exact Mass362.10
IUPAC Name2-[(5-acetamido-4,6-dioxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2,6-dimethylphenyl)acetamide
SMILESCC(=O)NC1C(=O)N=C(SCC(=O)Nc2c(C)cccc2C)NC1=O
InChIInChI=1S/C16H18N4O4S/c1-8-5-4-6-9(2)12(8)18-11(22)7-25-16-19-14(23)13(15(24)20-16)17-10(3)21/h4-6,13H,7H2,1-3H3,(H,17,21)(H,18,22)(H,19,20,23,24)
InChIKeyVKHOWRFFZSGKFE-UHFFFAOYSA-N
XLogP0.49
TPSA116.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.41
LogP ≤ 50.49
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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Frequently Asked Questions

What is the IUPAC name of 2-[(5-acetamido-4,6-dioxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2,6-dimethylphenyl)acetamide?
The IUPAC name of 2-[(5-acetamido-4,6-dioxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2,6-dimethylphenyl)acetamide (CID 3152981) is 2-[(5-acetamido-4,6-dioxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2,6-dimethylphenyl)acetamide.
What is the SMILES notation for 2-[(5-acetamido-4,6-dioxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2,6-dimethylphenyl)acetamide?
The canonical SMILES for 2-[(5-acetamido-4,6-dioxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2,6-dimethylphenyl)acetamide is CC(=O)NC1C(=O)N=C(SCC(=O)Nc2c(C)cccc2C)NC1=O.
What is the InChIKey of 2-[(5-acetamido-4,6-dioxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2,6-dimethylphenyl)acetamide?
The InChIKey is VKHOWRFFZSGKFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O4S/c1-8-5-4-6-9(2)12(8)18-11(22)7-25-16-19-14(23)13(15(24)20-16)17-10(3)21/h4-6,13H,7H2,1-3H3,(H,17,21)(H,18,22)(H,19,20,23,24).
What are the key properties of 2-[(5-acetamido-4,6-dioxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2,6-dimethylphenyl)acetamide?
2-[(5-acetamido-4,6-dioxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2,6-dimethylphenyl)acetamide has a molecular weight of 362.41 g/mol, XLogP of 0.49, 4 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-(2,6-dimethylphenyl)acetamide is sourced from PubChem (CID 3152981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).