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

C21H32N3O2S+ — CID 135542303

IUPACdiethyl-[2-(4-hydroxy-6-oxo-5-pentyl-1-phenylpyrimidin-2-yl)sulfanylethyl]azanium
SMILESCCCCCc1c(O)nc(SCC[NH+](CC)CC)n(-c2ccccc2)c1=O
InChIInChI=1S/C21H31N3O2S/c1-4-7-9-14-18-19(25)22-21(27-16-15-23(5-2)6-3)24(20(18)26)17-12-10-8-11-13-17/h8,10-13,25H,4-7,9,14-16H2,1-3H3/p+1
InChIKeyKEADAPGGASCNNH-UHFFFAOYSA-O
MW390.57 g/mol
LogP2.69
Rot. Bonds11

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

diethyl-[2-(4-hydroxy-6-oxo-5-pentyl-1-phenylpyrimidin-2-yl)sulfanylethyl]azanium (PubChem CID 135542303) has the molecular formula C21H32N3O2S+ and a molecular weight of 390.57 g/mol. Its IUPAC name is diethyl-[2-(4-hydroxy-6-oxo-5-pentyl-1-phenylpyrimidin-2-yl)sulfanylethyl]azanium.

Molecular Properties

Compound Namediethyl-[2-(4-hydroxy-6-oxo-5-pentyl-1-phenylpyrimidin-2-yl)sulfanylethyl]azanium
PubChem CID135542303
Molecular FormulaC21H32N3O2S+
Molecular Weight390.57 g/mol
Exact Mass390.22
IUPAC Namediethyl-[2-(4-hydroxy-6-oxo-5-pentyl-1-phenylpyrimidin-2-yl)sulfanylethyl]azanium
SMILESCCCCCc1c(O)nc(SCC[NH+](CC)CC)n(-c2ccccc2)c1=O
InChIInChI=1S/C21H31N3O2S/c1-4-7-9-14-18-19(25)22-21(27-16-15-23(5-2)6-3)24(20(18)26)17-12-10-8-11-13-17/h8,10-13,25H,4-7,9,14-16H2,1-3H3/p+1
InChIKeyKEADAPGGASCNNH-UHFFFAOYSA-O
XLogP2.69
TPSA59.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.57
LogP ≤ 52.69
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-(5-heptyl-4-hydroxy-6-oxo-1-phenylpyrimidin-2-yl)sulfanylethyl]azanium chloride
CID 135959632
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
5-ethyl-6-hydroxy-3-(4-methylphenyl)-2-prop-2-enylsulfanylpyrimidin-4-one
CID 135494817
2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-pentylacetamide
CID 9491417
2-ethylsulfanyl-5-methyl-3-phenyl-6-propylthieno[2,3-d]pyrimidin-4-one
CID 126125058

Frequently Asked Questions

What is the IUPAC name of diethyl-[2-(4-hydroxy-6-oxo-5-pentyl-1-phenylpyrimidin-2-yl)sulfanylethyl]azanium?
The IUPAC name of diethyl-[2-(4-hydroxy-6-oxo-5-pentyl-1-phenylpyrimidin-2-yl)sulfanylethyl]azanium (CID 135542303) is diethyl-[2-(4-hydroxy-6-oxo-5-pentyl-1-phenylpyrimidin-2-yl)sulfanylethyl]azanium.
What is the SMILES notation for diethyl-[2-(4-hydroxy-6-oxo-5-pentyl-1-phenylpyrimidin-2-yl)sulfanylethyl]azanium?
The canonical SMILES for diethyl-[2-(4-hydroxy-6-oxo-5-pentyl-1-phenylpyrimidin-2-yl)sulfanylethyl]azanium is CCCCCc1c(O)nc(SCC[NH+](CC)CC)n(-c2ccccc2)c1=O.
What is the InChIKey of diethyl-[2-(4-hydroxy-6-oxo-5-pentyl-1-phenylpyrimidin-2-yl)sulfanylethyl]azanium?
The InChIKey is KEADAPGGASCNNH-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H31N3O2S/c1-4-7-9-14-18-19(25)22-21(27-16-15-23(5-2)6-3)24(20(18)26)17-12-10-8-11-13-17/h8,10-13,25H,4-7,9,14-16H2,1-3H3/p+1.
What are the key properties of diethyl-[2-(4-hydroxy-6-oxo-5-pentyl-1-phenylpyrimidin-2-yl)sulfanylethyl]azanium?
diethyl-[2-(4-hydroxy-6-oxo-5-pentyl-1-phenylpyrimidin-2-yl)sulfanylethyl]azanium has a molecular weight of 390.57 g/mol, XLogP of 2.69, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl-[2-(4-hydroxy-6-oxo-5-pentyl-1-phenylpyrimidin-2-yl)sulfanylethyl]azanium is sourced from PubChem (CID 135542303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).