2-[(5-heptyl-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide

C13H21N3O3S — CID 3130395

IUPAC2-[(5-heptyl-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
SMILESCCCCCCCc1c(O)nc(SCC(N)=O)[nH]c1=O
InChIInChI=1S/C13H21N3O3S/c1-2-3-4-5-6-7-9-11(18)15-13(16-12(9)19)20-8-10(14)17/h2-8H2,1H3,(H2,14,17)(H2,15,16,18,19)
InChIKeyWSIZZCBVBBBJSE-UHFFFAOYSA-N
MW299.40 g/mol
LogP1.57
Rot. Bonds9

About 2-[(5-heptyl-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide

2-[(5-heptyl-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide (PubChem CID 3130395) has the molecular formula C13H21N3O3S and a molecular weight of 299.40 g/mol. Its IUPAC name is 2-[(5-heptyl-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide.

Molecular Properties

Compound Name2-[(5-heptyl-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
PubChem CID3130395
Molecular FormulaC13H21N3O3S
Molecular Weight299.40 g/mol
Exact Mass299.13
IUPAC Name2-[(5-heptyl-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
SMILESCCCCCCCc1c(O)nc(SCC(N)=O)[nH]c1=O
InChIInChI=1S/C13H21N3O3S/c1-2-3-4-5-6-7-9-11(18)15-13(16-12(9)19)20-8-10(14)17/h2-8H2,1H3,(H2,14,17)(H2,15,16,18,19)
InChIKeyWSIZZCBVBBBJSE-UHFFFAOYSA-N
XLogP1.57
TPSA109.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 51.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-heptyl-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide?
The IUPAC name of 2-[(5-heptyl-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide (CID 3130395) is 2-[(5-heptyl-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide.
What is the SMILES notation for 2-[(5-heptyl-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide?
The canonical SMILES for 2-[(5-heptyl-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide is CCCCCCCc1c(O)nc(SCC(N)=O)[nH]c1=O.
What is the InChIKey of 2-[(5-heptyl-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide?
The InChIKey is WSIZZCBVBBBJSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O3S/c1-2-3-4-5-6-7-9-11(18)15-13(16-12(9)19)20-8-10(14)17/h2-8H2,1H3,(H2,14,17)(H2,15,16,18,19).
What are the key properties of 2-[(5-heptyl-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide?
2-[(5-heptyl-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide has a molecular weight of 299.40 g/mol, XLogP of 1.57, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-heptyl-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 3130395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).