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

C18H32ClN3O3S — CID 44658916

IUPAC4-hydroxy-2-(2-morpholin-4-ium-4-ylethylsulfanyl)-5-octyl-1H-pyrimidin-6-one chloride
SMILESCCCCCCCCc1c(O)nc(SCC[NH+]2CCOCC2)[nH]c1=O.[Cl-]
InChIInChI=1S/C18H31N3O3S.ClH/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);1H
InChIKeyMYWQKEDKUQTJHM-UHFFFAOYSA-N
MW405.99 g/mol
LogP-1.61
Rot. Bonds11

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

4-hydroxy-2-(2-morpholin-4-ium-4-ylethylsulfanyl)-5-octyl-1H-pyrimidin-6-one chloride (PubChem CID 44658916) has the molecular formula C18H32ClN3O3S and a molecular weight of 405.99 g/mol. Its IUPAC name is 4-hydroxy-2-(2-morpholin-4-ium-4-ylethylsulfanyl)-5-octyl-1H-pyrimidin-6-one chloride.

Molecular Properties

Compound Name4-hydroxy-2-(2-morpholin-4-ium-4-ylethylsulfanyl)-5-octyl-1H-pyrimidin-6-one chloride
PubChem CID44658916
Molecular FormulaC18H32ClN3O3S
Molecular Weight405.99 g/mol
Exact Mass405.19
IUPAC Name4-hydroxy-2-(2-morpholin-4-ium-4-ylethylsulfanyl)-5-octyl-1H-pyrimidin-6-one chloride
SMILESCCCCCCCCc1c(O)nc(SCC[NH+]2CCOCC2)[nH]c1=O.[Cl-]
InChIInChI=1S/C18H31N3O3S.ClH/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);1H
InChIKeyMYWQKEDKUQTJHM-UHFFFAOYSA-N
XLogP-1.61
TPSA79.65 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.99
LogP ≤ 5-1.61
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 4-hydroxy-2-(2-morpholin-4-ium-4-ylethylsulfanyl)-5-octyl-1H-pyrimidin-6-one chloride?
The IUPAC name of 4-hydroxy-2-(2-morpholin-4-ium-4-ylethylsulfanyl)-5-octyl-1H-pyrimidin-6-one chloride (CID 44658916) is 4-hydroxy-2-(2-morpholin-4-ium-4-ylethylsulfanyl)-5-octyl-1H-pyrimidin-6-one chloride.
What is the SMILES notation for 4-hydroxy-2-(2-morpholin-4-ium-4-ylethylsulfanyl)-5-octyl-1H-pyrimidin-6-one chloride?
The canonical SMILES for 4-hydroxy-2-(2-morpholin-4-ium-4-ylethylsulfanyl)-5-octyl-1H-pyrimidin-6-one chloride is CCCCCCCCc1c(O)nc(SCC[NH+]2CCOCC2)[nH]c1=O.[Cl-].
What is the InChIKey of 4-hydroxy-2-(2-morpholin-4-ium-4-ylethylsulfanyl)-5-octyl-1H-pyrimidin-6-one chloride?
The InChIKey is MYWQKEDKUQTJHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N3O3S.ClH/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);1H.
What are the key properties of 4-hydroxy-2-(2-morpholin-4-ium-4-ylethylsulfanyl)-5-octyl-1H-pyrimidin-6-one chloride?
4-hydroxy-2-(2-morpholin-4-ium-4-ylethylsulfanyl)-5-octyl-1H-pyrimidin-6-one chloride has a molecular weight of 405.99 g/mol, XLogP of -1.61, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-2-(2-morpholin-4-ium-4-ylethylsulfanyl)-5-octyl-1H-pyrimidin-6-one chloride is sourced from PubChem (CID 44658916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).