4-hydroxy-2-(2-morpholin-4-ylethylsulfanyl)-5-octyl-1H-pyrimidin-6-one

C18H31N3O3S — CID 3836100

IUPAC4-hydroxy-2-(2-morpholin-4-ylethylsulfanyl)-5-octyl-1H-pyrimidin-6-one
SMILESCCCCCCCCc1c(O)nc(SCCN2CCOCC2)[nH]c1=O
InChIInChI=1S/C18H31N3O3S/c1-2-3-4-5-6-7-8-15-16(22)19-18(20-17(15)23)25-14-11-21-9-12-24-13-10-21/h2-14H2,1H3,(H2,19,20,22,23)
InChIKeyXMCOTTQGDMXRLA-UHFFFAOYSA-N
MW369.53 g/mol
LogP2.80
Rot. Bonds11

About 4-hydroxy-2-(2-morpholin-4-ylethylsulfanyl)-5-octyl-1H-pyrimidin-6-one

4-hydroxy-2-(2-morpholin-4-ylethylsulfanyl)-5-octyl-1H-pyrimidin-6-one (PubChem CID 3836100) has the molecular formula C18H31N3O3S and a molecular weight of 369.53 g/mol. Its IUPAC name is 4-hydroxy-2-(2-morpholin-4-ylethylsulfanyl)-5-octyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-hydroxy-2-(2-morpholin-4-ylethylsulfanyl)-5-octyl-1H-pyrimidin-6-one
PubChem CID3836100
Molecular FormulaC18H31N3O3S
Molecular Weight369.53 g/mol
Exact Mass369.21
IUPAC Name4-hydroxy-2-(2-morpholin-4-ylethylsulfanyl)-5-octyl-1H-pyrimidin-6-one
SMILESCCCCCCCCc1c(O)nc(SCCN2CCOCC2)[nH]c1=O
InChIInChI=1S/C18H31N3O3S/c1-2-3-4-5-6-7-8-15-16(22)19-18(20-17(15)23)25-14-11-21-9-12-24-13-10-21/h2-14H2,1H3,(H2,19,20,22,23)
InChIKeyXMCOTTQGDMXRLA-UHFFFAOYSA-N
XLogP2.80
TPSA78.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.53
LogP ≤ 52.80
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 4-hydroxy-2-(2-morpholin-4-ylethylsulfanyl)-5-octyl-1H-pyrimidin-6-one?
The IUPAC name of 4-hydroxy-2-(2-morpholin-4-ylethylsulfanyl)-5-octyl-1H-pyrimidin-6-one (CID 3836100) is 4-hydroxy-2-(2-morpholin-4-ylethylsulfanyl)-5-octyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-hydroxy-2-(2-morpholin-4-ylethylsulfanyl)-5-octyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-hydroxy-2-(2-morpholin-4-ylethylsulfanyl)-5-octyl-1H-pyrimidin-6-one is CCCCCCCCc1c(O)nc(SCCN2CCOCC2)[nH]c1=O.
What is the InChIKey of 4-hydroxy-2-(2-morpholin-4-ylethylsulfanyl)-5-octyl-1H-pyrimidin-6-one?
The InChIKey is XMCOTTQGDMXRLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N3O3S/c1-2-3-4-5-6-7-8-15-16(22)19-18(20-17(15)23)25-14-11-21-9-12-24-13-10-21/h2-14H2,1H3,(H2,19,20,22,23).
What are the key properties of 4-hydroxy-2-(2-morpholin-4-ylethylsulfanyl)-5-octyl-1H-pyrimidin-6-one?
4-hydroxy-2-(2-morpholin-4-ylethylsulfanyl)-5-octyl-1H-pyrimidin-6-one has a molecular weight of 369.53 g/mol, XLogP of 2.80, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-2-(2-morpholin-4-ylethylsulfanyl)-5-octyl-1H-pyrimidin-6-one is sourced from PubChem (CID 3836100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).