diethyl-[2-(5-heptyl-4-hydroxy-6-oxo-1-phenylpyrimidin-2-yl)sulfanylethyl]azanium chloride

C23H36ClN3O2S — CID 135959632

IUPACdiethyl-[2-(5-heptyl-4-hydroxy-6-oxo-1-phenylpyrimidin-2-yl)sulfanylethyl]azanium chloride
SMILESCCCCCCCc1c(O)nc(SCC[NH+](CC)CC)n(-c2ccccc2)c1=O.[Cl-]
InChIInChI=1S/C23H35N3O2S.ClH/c1-4-7-8-9-13-16-20-21(27)24-23(29-18-17-25(5-2)6-3)26(22(20)28)19-14-11-10-12-15-19;/h10-12,14-15,27H,4-9,13,16-18H2,1-3H3;1H
InChIKeyLAIFGRTUKDAKMR-UHFFFAOYSA-N
MW454.08 g/mol
LogP0.47
Rot. Bonds13

About diethyl-[2-(5-heptyl-4-hydroxy-6-oxo-1-phenylpyrimidin-2-yl)sulfanylethyl]azanium chloride

diethyl-[2-(5-heptyl-4-hydroxy-6-oxo-1-phenylpyrimidin-2-yl)sulfanylethyl]azanium chloride (PubChem CID 135959632) has the molecular formula C23H36ClN3O2S and a molecular weight of 454.08 g/mol. Its IUPAC name is diethyl-[2-(5-heptyl-4-hydroxy-6-oxo-1-phenylpyrimidin-2-yl)sulfanylethyl]azanium chloride.

Molecular Properties

Compound Namediethyl-[2-(5-heptyl-4-hydroxy-6-oxo-1-phenylpyrimidin-2-yl)sulfanylethyl]azanium chloride
PubChem CID135959632
Molecular FormulaC23H36ClN3O2S
Molecular Weight454.08 g/mol
Exact Mass453.22
IUPAC Namediethyl-[2-(5-heptyl-4-hydroxy-6-oxo-1-phenylpyrimidin-2-yl)sulfanylethyl]azanium chloride
SMILESCCCCCCCc1c(O)nc(SCC[NH+](CC)CC)n(-c2ccccc2)c1=O.[Cl-]
InChIInChI=1S/C23H35N3O2S.ClH/c1-4-7-8-9-13-16-20-21(27)24-23(29-18-17-25(5-2)6-3)26(22(20)28)19-14-11-10-12-15-19;/h10-12,14-15,27H,4-9,13,16-18H2,1-3H3;1H
InChIKeyLAIFGRTUKDAKMR-UHFFFAOYSA-N
XLogP0.47
TPSA59.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.08
LogP ≤ 50.47
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

diethyl-[2-(4-hydroxy-6-oxo-5-pentyl-1-phenylpyrimidin-2-yl)sulfanylethyl]azanium
CID 135542303
6-hydroxy-2-(2-morpholin-4-ylethylsulfanyl)-5-pentyl-3-phenylpyrimidin-4-one;hydrochloride
CID 137104146
2-[2-(diethylamino)ethylsulfanyl]-5-ethyl-6-hydroxy-3-phenylpyrimidin-4-one
CID 135438874
diethyl-[2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylethyl]azanium chloride
CID 44656000
2-butan-2-ylsulfanyl-5-ethyl-6-hydroxy-3-phenylpyrimidin-4-one
CID 135458838
6-hydroxy-5-(3-methylbutyl)-2-(2-morpholin-4-ylethylsulfanyl)-3-phenylpyrimidin-4-one
CID 135438914
N-tert-butyl-2-[5-butyl-4-hydroxy-1-(2-methylphenyl)-6-oxopyrimidin-2-yl]sulfanylacetamide
CID 135512330
5-methyl-3-phenyl-6-propyl-2-propylsulfanylthieno[2,3-d]pyrimidin-4-one
CID 126117036
5-butyl-6-hydroxy-3-(2-methylphenyl)-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylpyrimidin-4-one
CID 135449564
2-dodecylsulfanyl-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 47002356
5-ethyl-6-hydroxy-3-(4-methylphenyl)-2-prop-2-enylsulfanylpyrimidin-4-one
CID 135494817
3-octyl-4-phenyl-1H-1,2,4-triazol-5-one
CID 101266229

Frequently Asked Questions

What is the IUPAC name of diethyl-[2-(5-heptyl-4-hydroxy-6-oxo-1-phenylpyrimidin-2-yl)sulfanylethyl]azanium chloride?
The IUPAC name of diethyl-[2-(5-heptyl-4-hydroxy-6-oxo-1-phenylpyrimidin-2-yl)sulfanylethyl]azanium chloride (CID 135959632) is diethyl-[2-(5-heptyl-4-hydroxy-6-oxo-1-phenylpyrimidin-2-yl)sulfanylethyl]azanium chloride.
What is the SMILES notation for diethyl-[2-(5-heptyl-4-hydroxy-6-oxo-1-phenylpyrimidin-2-yl)sulfanylethyl]azanium chloride?
The canonical SMILES for diethyl-[2-(5-heptyl-4-hydroxy-6-oxo-1-phenylpyrimidin-2-yl)sulfanylethyl]azanium chloride is CCCCCCCc1c(O)nc(SCC[NH+](CC)CC)n(-c2ccccc2)c1=O.[Cl-].
What is the InChIKey of diethyl-[2-(5-heptyl-4-hydroxy-6-oxo-1-phenylpyrimidin-2-yl)sulfanylethyl]azanium chloride?
The InChIKey is LAIFGRTUKDAKMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N3O2S.ClH/c1-4-7-8-9-13-16-20-21(27)24-23(29-18-17-25(5-2)6-3)26(22(20)28)19-14-11-10-12-15-19;/h10-12,14-15,27H,4-9,13,16-18H2,1-3H3;1H.
What are the key properties of diethyl-[2-(5-heptyl-4-hydroxy-6-oxo-1-phenylpyrimidin-2-yl)sulfanylethyl]azanium chloride?
diethyl-[2-(5-heptyl-4-hydroxy-6-oxo-1-phenylpyrimidin-2-yl)sulfanylethyl]azanium chloride has a molecular weight of 454.08 g/mol, XLogP of 0.47, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl-[2-(5-heptyl-4-hydroxy-6-oxo-1-phenylpyrimidin-2-yl)sulfanylethyl]azanium chloride is sourced from PubChem (CID 135959632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).