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

C16H18N4O4S — CID 1315708

IUPAC2-[(5-acetamido-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2,6-dimethylphenyl)acetamide
SMILESCC(=O)Nc1c(O)nc(SCC(=O)Nc2c(C)cccc2C)[nH]c1=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/h4-6H,7H2,1-3H3,(H,17,21)(H,18,22)(H2,19,20,23,24)
InChIKeyBZMSYJXJYHANSD-UHFFFAOYSA-N
MW362.41 g/mol
LogP1.78
Rot. Bonds5

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

2-[(5-acetamido-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2,6-dimethylphenyl)acetamide (PubChem CID 1315708) has the molecular formula C16H18N4O4S and a molecular weight of 362.41 g/mol. Its IUPAC name is 2-[(5-acetamido-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2,6-dimethylphenyl)acetamide.

Molecular Properties

Compound Name2-[(5-acetamido-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2,6-dimethylphenyl)acetamide
PubChem CID1315708
Molecular FormulaC16H18N4O4S
Molecular Weight362.41 g/mol
Exact Mass362.10
IUPAC Name2-[(5-acetamido-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2,6-dimethylphenyl)acetamide
SMILESCC(=O)Nc1c(O)nc(SCC(=O)Nc2c(C)cccc2C)[nH]c1=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/h4-6H,7H2,1-3H3,(H,17,21)(H,18,22)(H2,19,20,23,24)
InChIKeyBZMSYJXJYHANSD-UHFFFAOYSA-N
XLogP1.78
TPSA124.18 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.41
LogP ≤ 51.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-acetamido-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2,6-dimethylphenyl)acetamide?
The IUPAC name of 2-[(5-acetamido-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2,6-dimethylphenyl)acetamide (CID 1315708) is 2-[(5-acetamido-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2,6-dimethylphenyl)acetamide.
What is the SMILES notation for 2-[(5-acetamido-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2,6-dimethylphenyl)acetamide?
The canonical SMILES for 2-[(5-acetamido-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2,6-dimethylphenyl)acetamide is CC(=O)Nc1c(O)nc(SCC(=O)Nc2c(C)cccc2C)[nH]c1=O.
What is the InChIKey of 2-[(5-acetamido-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2,6-dimethylphenyl)acetamide?
The InChIKey is BZMSYJXJYHANSD-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/h4-6H,7H2,1-3H3,(H,17,21)(H,18,22)(H2,19,20,23,24).
What are the key properties of 2-[(5-acetamido-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2,6-dimethylphenyl)acetamide?
2-[(5-acetamido-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2,6-dimethylphenyl)acetamide has a molecular weight of 362.41 g/mol, XLogP of 1.78, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-acetamido-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2,6-dimethylphenyl)acetamide is sourced from PubChem (CID 1315708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).