2-[2-(dimethylamino)ethylsulfanyl]-4-hydroxy-5-pentyl-1H-pyrimidin-6-one;hydrochloride

C13H24ClN3O2S — CID 16682223

IUPAC2-[2-(dimethylamino)ethylsulfanyl]-4-hydroxy-5-pentyl-1H-pyrimidin-6-one;hydrochloride
SMILESCCCCCc1c(O)nc(SCCN(C)C)[nH]c1=O.Cl
InChIInChI=1S/C13H23N3O2S.ClH/c1-4-5-6-7-10-11(17)14-13(15-12(10)18)19-9-8-16(2)3;/h4-9H2,1-3H3,(H2,14,15,17,18);1H
InChIKeyHXHRFICAAVDAKG-UHFFFAOYSA-N
MW321.87 g/mol
LogP2.28
Rot. Bonds8

About 2-[2-(dimethylamino)ethylsulfanyl]-4-hydroxy-5-pentyl-1H-pyrimidin-6-one;hydrochloride

2-[2-(dimethylamino)ethylsulfanyl]-4-hydroxy-5-pentyl-1H-pyrimidin-6-one;hydrochloride (PubChem CID 16682223) has the molecular formula C13H24ClN3O2S and a molecular weight of 321.87 g/mol. Its IUPAC name is 2-[2-(dimethylamino)ethylsulfanyl]-4-hydroxy-5-pentyl-1H-pyrimidin-6-one;hydrochloride.

Molecular Properties

Compound Name2-[2-(dimethylamino)ethylsulfanyl]-4-hydroxy-5-pentyl-1H-pyrimidin-6-one;hydrochloride
PubChem CID16682223
Molecular FormulaC13H24ClN3O2S
Molecular Weight321.87 g/mol
Exact Mass321.13
IUPAC Name2-[2-(dimethylamino)ethylsulfanyl]-4-hydroxy-5-pentyl-1H-pyrimidin-6-one;hydrochloride
SMILESCCCCCc1c(O)nc(SCCN(C)C)[nH]c1=O.Cl
InChIInChI=1S/C13H23N3O2S.ClH/c1-4-5-6-7-10-11(17)14-13(15-12(10)18)19-9-8-16(2)3;/h4-9H2,1-3H3,(H2,14,15,17,18);1H
InChIKeyHXHRFICAAVDAKG-UHFFFAOYSA-N
XLogP2.28
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.87
LogP ≤ 52.28
H-Bond Donors ≤ 52
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-[2-(dimethylamino)ethylsulfanyl]-4-hydroxy-5-pentyl-1H-pyrimidin-6-one;hydrochloride?
The IUPAC name of 2-[2-(dimethylamino)ethylsulfanyl]-4-hydroxy-5-pentyl-1H-pyrimidin-6-one;hydrochloride (CID 16682223) is 2-[2-(dimethylamino)ethylsulfanyl]-4-hydroxy-5-pentyl-1H-pyrimidin-6-one;hydrochloride.
What is the SMILES notation for 2-[2-(dimethylamino)ethylsulfanyl]-4-hydroxy-5-pentyl-1H-pyrimidin-6-one;hydrochloride?
The canonical SMILES for 2-[2-(dimethylamino)ethylsulfanyl]-4-hydroxy-5-pentyl-1H-pyrimidin-6-one;hydrochloride is CCCCCc1c(O)nc(SCCN(C)C)[nH]c1=O.Cl.
What is the InChIKey of 2-[2-(dimethylamino)ethylsulfanyl]-4-hydroxy-5-pentyl-1H-pyrimidin-6-one;hydrochloride?
The InChIKey is HXHRFICAAVDAKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O2S.ClH/c1-4-5-6-7-10-11(17)14-13(15-12(10)18)19-9-8-16(2)3;/h4-9H2,1-3H3,(H2,14,15,17,18);1H.
What are the key properties of 2-[2-(dimethylamino)ethylsulfanyl]-4-hydroxy-5-pentyl-1H-pyrimidin-6-one;hydrochloride?
2-[2-(dimethylamino)ethylsulfanyl]-4-hydroxy-5-pentyl-1H-pyrimidin-6-one;hydrochloride has a molecular weight of 321.87 g/mol, XLogP of 2.28, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(dimethylamino)ethylsulfanyl]-4-hydroxy-5-pentyl-1H-pyrimidin-6-one;hydrochloride is sourced from PubChem (CID 16682223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).