2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-5-(2-ethoxyethyl)-4-hydroxy-1H-pyrimidin-6-one

C16H25N3O4S — CID 4072233

IUPAC2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-5-(2-ethoxyethyl)-4-hydroxy-1H-pyrimidin-6-one
SMILESCCOCCc1c(O)nc(SCC(=O)N2CCCCCC2)[nH]c1=O
InChIInChI=1S/C16H25N3O4S/c1-2-23-10-7-12-14(21)17-16(18-15(12)22)24-11-13(20)19-8-5-3-4-6-9-19/h2-11H2,1H3,(H2,17,18,21,22)
InChIKeySWCSSFIOTOLCBC-UHFFFAOYSA-N
MW355.46 g/mol
LogP1.55
Rot. Bonds7

About 2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-5-(2-ethoxyethyl)-4-hydroxy-1H-pyrimidin-6-one

2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-5-(2-ethoxyethyl)-4-hydroxy-1H-pyrimidin-6-one (PubChem CID 4072233) has the molecular formula C16H25N3O4S and a molecular weight of 355.46 g/mol. Its IUPAC name is 2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-5-(2-ethoxyethyl)-4-hydroxy-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-5-(2-ethoxyethyl)-4-hydroxy-1H-pyrimidin-6-one
PubChem CID4072233
Molecular FormulaC16H25N3O4S
Molecular Weight355.46 g/mol
Exact Mass355.16
IUPAC Name2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-5-(2-ethoxyethyl)-4-hydroxy-1H-pyrimidin-6-one
SMILESCCOCCc1c(O)nc(SCC(=O)N2CCCCCC2)[nH]c1=O
InChIInChI=1S/C16H25N3O4S/c1-2-23-10-7-12-14(21)17-16(18-15(12)22)24-11-13(20)19-8-5-3-4-6-9-19/h2-11H2,1H3,(H2,17,18,21,22)
InChIKeySWCSSFIOTOLCBC-UHFFFAOYSA-N
XLogP1.55
TPSA95.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-5-(2-ethoxyethyl)-4-hydroxy-1H-pyrimidin-6-one?
The IUPAC name of 2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-5-(2-ethoxyethyl)-4-hydroxy-1H-pyrimidin-6-one (CID 4072233) is 2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-5-(2-ethoxyethyl)-4-hydroxy-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-5-(2-ethoxyethyl)-4-hydroxy-1H-pyrimidin-6-one?
The canonical SMILES for 2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-5-(2-ethoxyethyl)-4-hydroxy-1H-pyrimidin-6-one is CCOCCc1c(O)nc(SCC(=O)N2CCCCCC2)[nH]c1=O.
What is the InChIKey of 2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-5-(2-ethoxyethyl)-4-hydroxy-1H-pyrimidin-6-one?
The InChIKey is SWCSSFIOTOLCBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O4S/c1-2-23-10-7-12-14(21)17-16(18-15(12)22)24-11-13(20)19-8-5-3-4-6-9-19/h2-11H2,1H3,(H2,17,18,21,22).
What are the key properties of 2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-5-(2-ethoxyethyl)-4-hydroxy-1H-pyrimidin-6-one?
2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-5-(2-ethoxyethyl)-4-hydroxy-1H-pyrimidin-6-one has a molecular weight of 355.46 g/mol, XLogP of 1.55, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-5-(2-ethoxyethyl)-4-hydroxy-1H-pyrimidin-6-one is sourced from PubChem (CID 4072233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).