6-hydroxy-2-(2-morpholin-4-ylethylsulfanyl)-5-pentyl-3-phenylpyrimidin-4-one;hydrochloride

C21H30ClN3O3S — CID 137104146

IUPAC6-hydroxy-2-(2-morpholin-4-ylethylsulfanyl)-5-pentyl-3-phenylpyrimidin-4-one;hydrochloride
SMILESCCCCCc1c(O)nc(SCCN2CCOCC2)n(-c2ccccc2)c1=O.Cl
InChIInChI=1S/C21H29N3O3S.ClH/c1-2-3-5-10-18-19(25)22-21(28-16-13-23-11-14-27-15-12-23)24(20(18)26)17-8-6-4-7-9-17;/h4,6-9,25H,2-3,5,10-16H2,1H3;1H
InChIKeyFWLWDIDXSRMYJT-UHFFFAOYSA-N
MW440.01 g/mol
LogP3.52
Rot. Bonds9

About 6-hydroxy-2-(2-morpholin-4-ylethylsulfanyl)-5-pentyl-3-phenylpyrimidin-4-one;hydrochloride

6-hydroxy-2-(2-morpholin-4-ylethylsulfanyl)-5-pentyl-3-phenylpyrimidin-4-one;hydrochloride (PubChem CID 137104146) has the molecular formula C21H30ClN3O3S and a molecular weight of 440.01 g/mol. Its IUPAC name is 6-hydroxy-2-(2-morpholin-4-ylethylsulfanyl)-5-pentyl-3-phenylpyrimidin-4-one;hydrochloride.

Molecular Properties

Compound Name6-hydroxy-2-(2-morpholin-4-ylethylsulfanyl)-5-pentyl-3-phenylpyrimidin-4-one;hydrochloride
PubChem CID137104146
Molecular FormulaC21H30ClN3O3S
Molecular Weight440.01 g/mol
Exact Mass439.17
IUPAC Name6-hydroxy-2-(2-morpholin-4-ylethylsulfanyl)-5-pentyl-3-phenylpyrimidin-4-one;hydrochloride
SMILESCCCCCc1c(O)nc(SCCN2CCOCC2)n(-c2ccccc2)c1=O.Cl
InChIInChI=1S/C21H29N3O3S.ClH/c1-2-3-5-10-18-19(25)22-21(28-16-13-23-11-14-27-15-12-23)24(20(18)26)17-8-6-4-7-9-17;/h4,6-9,25H,2-3,5,10-16H2,1H3;1H
InChIKeyFWLWDIDXSRMYJT-UHFFFAOYSA-N
XLogP3.52
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.01
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

6-hydroxy-5-(3-methylbutyl)-2-(2-morpholin-4-ylethylsulfanyl)-3-phenylpyrimidin-4-one
CID 135438914
diethyl-[2-(4-hydroxy-6-oxo-5-pentyl-1-phenylpyrimidin-2-yl)sulfanylethyl]azanium
CID 135542303
diethyl-[2-(5-heptyl-4-hydroxy-6-oxo-1-phenylpyrimidin-2-yl)sulfanylethyl]azanium chloride
CID 135959632
5,6-dimethyl-2-(2-morpholin-4-ylethylsulfanyl)-3-phenylthieno[2,3-d]pyrimidin-4-one
CID 1170083
5-butyl-6-hydroxy-3-(2-methylphenyl)-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylpyrimidin-4-one
CID 135449564
2-[2-(diethylamino)ethylsulfanyl]-5-ethyl-6-hydroxy-3-phenylpyrimidin-4-one
CID 135438874
3-phenyl-2-(2-piperidin-1-ylethylsulfanyl)quinazolin-4-one;hydrochloride
CID 52997902
3-phenyl-2-(2-piperidin-1-ylethylsulfanyl)quinazolin-4-one
CID 1391462
3-(4-hydroxyphenyl)-2-(2-morpholin-4-ylethylsulfanyl)-5H-pyrrolo[3,2-d]pyrimidin-4-one
CID 70865183
5-(3,4-dimethylphenyl)-6-(2-morpholin-4-ylethylsulfanyl)-1H-pyrazolo[5,4-d]pyrimidin-4-one
CID 4128020
3-(4-methoxyphenyl)-5,6-dimethyl-2-(2-morpholin-4-ylethylsulfanyl)thieno[2,3-d]pyrimidin-4-one
CID 1170085
7-chloro-3-(2-methylphenyl)-2-(2-morpholin-4-ylethylsulfanyl)quinazolin-4-one
CID 29461068

Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-2-(2-morpholin-4-ylethylsulfanyl)-5-pentyl-3-phenylpyrimidin-4-one;hydrochloride?
The IUPAC name of 6-hydroxy-2-(2-morpholin-4-ylethylsulfanyl)-5-pentyl-3-phenylpyrimidin-4-one;hydrochloride (CID 137104146) is 6-hydroxy-2-(2-morpholin-4-ylethylsulfanyl)-5-pentyl-3-phenylpyrimidin-4-one;hydrochloride.
What is the SMILES notation for 6-hydroxy-2-(2-morpholin-4-ylethylsulfanyl)-5-pentyl-3-phenylpyrimidin-4-one;hydrochloride?
The canonical SMILES for 6-hydroxy-2-(2-morpholin-4-ylethylsulfanyl)-5-pentyl-3-phenylpyrimidin-4-one;hydrochloride is CCCCCc1c(O)nc(SCCN2CCOCC2)n(-c2ccccc2)c1=O.Cl.
What is the InChIKey of 6-hydroxy-2-(2-morpholin-4-ylethylsulfanyl)-5-pentyl-3-phenylpyrimidin-4-one;hydrochloride?
The InChIKey is FWLWDIDXSRMYJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O3S.ClH/c1-2-3-5-10-18-19(25)22-21(28-16-13-23-11-14-27-15-12-23)24(20(18)26)17-8-6-4-7-9-17;/h4,6-9,25H,2-3,5,10-16H2,1H3;1H.
What are the key properties of 6-hydroxy-2-(2-morpholin-4-ylethylsulfanyl)-5-pentyl-3-phenylpyrimidin-4-one;hydrochloride?
6-hydroxy-2-(2-morpholin-4-ylethylsulfanyl)-5-pentyl-3-phenylpyrimidin-4-one;hydrochloride has a molecular weight of 440.01 g/mol, XLogP of 3.52, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-2-(2-morpholin-4-ylethylsulfanyl)-5-pentyl-3-phenylpyrimidin-4-one;hydrochloride is sourced from PubChem (CID 137104146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).