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

C15H28ClN3O2S — CID 16682155

IUPAC2-[2-(dimethylamino)ethylsulfanyl]-5-heptyl-4-hydroxy-1H-pyrimidin-6-one;hydrochloride
SMILESCCCCCCCc1c(O)nc(SCCN(C)C)[nH]c1=O.Cl
InChIInChI=1S/C15H27N3O2S.ClH/c1-4-5-6-7-8-9-12-13(19)16-15(17-14(12)20)21-11-10-18(2)3;/h4-11H2,1-3H3,(H2,16,17,19,20);1H
InChIKeyBYCNWJPZSBSKJU-UHFFFAOYSA-N
MW349.93 g/mol
LogP3.06
Rot. Bonds10

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

2-[2-(dimethylamino)ethylsulfanyl]-5-heptyl-4-hydroxy-1H-pyrimidin-6-one;hydrochloride (PubChem CID 16682155) has the molecular formula C15H28ClN3O2S and a molecular weight of 349.93 g/mol. Its IUPAC name is 2-[2-(dimethylamino)ethylsulfanyl]-5-heptyl-4-hydroxy-1H-pyrimidin-6-one;hydrochloride.

Molecular Properties

Compound Name2-[2-(dimethylamino)ethylsulfanyl]-5-heptyl-4-hydroxy-1H-pyrimidin-6-one;hydrochloride
PubChem CID16682155
Molecular FormulaC15H28ClN3O2S
Molecular Weight349.93 g/mol
Exact Mass349.16
IUPAC Name2-[2-(dimethylamino)ethylsulfanyl]-5-heptyl-4-hydroxy-1H-pyrimidin-6-one;hydrochloride
SMILESCCCCCCCc1c(O)nc(SCCN(C)C)[nH]c1=O.Cl
InChIInChI=1S/C15H27N3O2S.ClH/c1-4-5-6-7-8-9-12-13(19)16-15(17-14(12)20)21-11-10-18(2)3;/h4-11H2,1-3H3,(H2,16,17,19,20);1H
InChIKeyBYCNWJPZSBSKJU-UHFFFAOYSA-N
XLogP3.06
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.93
LogP ≤ 53.06
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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Related Compounds

2-[(5-heptyl-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 3130395
N-butyl-2-[(5-butyl-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-methylacetamide
CID 3149868
4-hydroxy-2-(2-morpholin-4-ium-4-ylethylsulfanyl)-5-octyl-1H-pyrimidin-6-one chloride
CID 44658916
2-[2-(dimethylamino)ethylsulfanyl]-4-hydroxy-5-phenyl-1H-pyrimidin-6-one;hydrochloride
CID 146048642
2-[(5-butyl-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N,N-diethylacetamide
CID 3149865
5-heptyl-4-hydroxy-2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1H-pyrimidin-6-one
CID 3508356
3-[(4-hydroxy-6-oxo-5-propyl-1H-pyrimidin-2-yl)sulfanyl]propanoic acid
CID 949209
5-butyl-4-hydroxy-2-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-1H-pyrimidin-6-one
CID 17308915
5-ethyl-4-hydroxy-2-prop-2-enylsulfanyl-1H-pyrimidin-6-one
CID 3149850
2-[3-(dimethylamino)propylsulfanyl]-4-propyl-1H-pyrimidin-6-one
CID 136685058
5-fluoro-4-(fluoromethyl)-2-hexylsulfanyl-1H-pyrimidin-6-one
CID 137187617
2-[2-(dimethylamino)ethylsulfanyl]-3H-benzimidazol-5-ol
CID 84617398

Frequently Asked Questions

What is the IUPAC name of 2-[2-(dimethylamino)ethylsulfanyl]-5-heptyl-4-hydroxy-1H-pyrimidin-6-one;hydrochloride?
The IUPAC name of 2-[2-(dimethylamino)ethylsulfanyl]-5-heptyl-4-hydroxy-1H-pyrimidin-6-one;hydrochloride (CID 16682155) is 2-[2-(dimethylamino)ethylsulfanyl]-5-heptyl-4-hydroxy-1H-pyrimidin-6-one;hydrochloride.
What is the SMILES notation for 2-[2-(dimethylamino)ethylsulfanyl]-5-heptyl-4-hydroxy-1H-pyrimidin-6-one;hydrochloride?
The canonical SMILES for 2-[2-(dimethylamino)ethylsulfanyl]-5-heptyl-4-hydroxy-1H-pyrimidin-6-one;hydrochloride is CCCCCCCc1c(O)nc(SCCN(C)C)[nH]c1=O.Cl.
What is the InChIKey of 2-[2-(dimethylamino)ethylsulfanyl]-5-heptyl-4-hydroxy-1H-pyrimidin-6-one;hydrochloride?
The InChIKey is BYCNWJPZSBSKJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N3O2S.ClH/c1-4-5-6-7-8-9-12-13(19)16-15(17-14(12)20)21-11-10-18(2)3;/h4-11H2,1-3H3,(H2,16,17,19,20);1H.
What are the key properties of 2-[2-(dimethylamino)ethylsulfanyl]-5-heptyl-4-hydroxy-1H-pyrimidin-6-one;hydrochloride?
2-[2-(dimethylamino)ethylsulfanyl]-5-heptyl-4-hydroxy-1H-pyrimidin-6-one;hydrochloride has a molecular weight of 349.93 g/mol, XLogP of 3.06, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(dimethylamino)ethylsulfanyl]-5-heptyl-4-hydroxy-1H-pyrimidin-6-one;hydrochloride is sourced from PubChem (CID 16682155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).