4-[1-hydroxy-2-[4-(pyrimidin-5-ylmethoxy)butylamino]ethyl]-2-methylsulfinylphenol

C18H25N3O4S — CID 70533815

IUPAC4-[1-hydroxy-2-[4-(pyrimidin-5-ylmethoxy)butylamino]ethyl]-2-methylsulfinylphenol
SMILESCS(=O)c1cc(C(O)CNCCCCOCc2cncnc2)ccc1O
InChIInChI=1S/C18H25N3O4S/c1-26(24)18-8-15(4-5-16(18)22)17(23)11-19-6-2-3-7-25-12-14-9-20-13-21-10-14/h4-5,8-10,13,17,19,22-23H,2-3,6-7,11-12H2,1H3
InChIKeyIJSPDHHYXAYOQO-UHFFFAOYSA-N
MW379.48 g/mol
LogP1.54
Rot. Bonds11

About 4-[1-hydroxy-2-[4-(pyrimidin-5-ylmethoxy)butylamino]ethyl]-2-methylsulfinylphenol

4-[1-hydroxy-2-[4-(pyrimidin-5-ylmethoxy)butylamino]ethyl]-2-methylsulfinylphenol (PubChem CID 70533815) has the molecular formula C18H25N3O4S and a molecular weight of 379.48 g/mol. Its IUPAC name is 4-[1-hydroxy-2-[4-(pyrimidin-5-ylmethoxy)butylamino]ethyl]-2-methylsulfinylphenol.

Molecular Properties

Compound Name4-[1-hydroxy-2-[4-(pyrimidin-5-ylmethoxy)butylamino]ethyl]-2-methylsulfinylphenol
PubChem CID70533815
Molecular FormulaC18H25N3O4S
Molecular Weight379.48 g/mol
Exact Mass379.16
IUPAC Name4-[1-hydroxy-2-[4-(pyrimidin-5-ylmethoxy)butylamino]ethyl]-2-methylsulfinylphenol
SMILESCS(=O)c1cc(C(O)CNCCCCOCc2cncnc2)ccc1O
InChIInChI=1S/C18H25N3O4S/c1-26(24)18-8-15(4-5-16(18)22)17(23)11-19-6-2-3-7-25-12-14-9-20-13-21-10-14/h4-5,8-10,13,17,19,22-23H,2-3,6-7,11-12H2,1H3
InChIKeyIJSPDHHYXAYOQO-UHFFFAOYSA-N
XLogP1.54
TPSA104.57 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.48
LogP ≤ 51.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[(1R)-2-[6-[[(2S)-2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]amino]hexylamino]-1-hydroxyethyl]benzene-1,2-diol
CID 24993924
2-hydroxy-5-[1-hydroxy-2-[4-(pyrimidin-5-ylmethoxy)butan-2-ylamino]ethyl]benzamide
CID 20505301
4-[1-hydroxy-2-[(2-methyl-1-phenylpropan-2-yl)amino]ethyl]-2-methylsulfinylphenol
CID 13372399
methyl 2-hydroxy-5-[(1R)-1-hydroxy-2-[4-(4-phenylbutoxy)butylamino]ethyl]benzoate
CID 124854558
acetic acid;2-(hydroxymethyl)-4-[(1R)-1-hydroxy-2-[6-[2-[[4-(trifluoromethyl)phenyl]methoxy]ethoxy]hexylamino]ethyl]phenol
CID 66844980
3-[2-[6-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]ethoxymethyl]benzenesulfonamide
CID 66846313
4-[(1R)-1-hydroxy-2-[6-[2-[(3-iodophenyl)methoxy]ethoxy]hexylamino]ethyl]-2-(hydroxymethyl)phenol
CID 66845001
4-[1-hydroxy-2-(6-methoxyhexylamino)ethyl]-2-(hydroxymethyl)phenol
CID 20739121
[3-[3-[2-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]ethoxymethyl]phenyl]phenyl] acetate
CID 66845256
acetic acid;2-(2-hydroxyethyl)-4-[(1R)-1-hydroxy-2-[6-[2-[(3-iodophenyl)methoxy]ethoxy]hexylamino]ethyl]phenol
CID 66845237
2-(hydroxymethyl)-4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenol
CID 5152
4-[2-[6-[2-[[3-(dimethylamino)phenyl]methoxy]ethoxy]hexylamino]-1-hydroxyethyl]-2-(2-hydroxyethyl)phenol
CID 77196027

Frequently Asked Questions

What is the IUPAC name of 4-[1-hydroxy-2-[4-(pyrimidin-5-ylmethoxy)butylamino]ethyl]-2-methylsulfinylphenol?
The IUPAC name of 4-[1-hydroxy-2-[4-(pyrimidin-5-ylmethoxy)butylamino]ethyl]-2-methylsulfinylphenol (CID 70533815) is 4-[1-hydroxy-2-[4-(pyrimidin-5-ylmethoxy)butylamino]ethyl]-2-methylsulfinylphenol.
What is the SMILES notation for 4-[1-hydroxy-2-[4-(pyrimidin-5-ylmethoxy)butylamino]ethyl]-2-methylsulfinylphenol?
The canonical SMILES for 4-[1-hydroxy-2-[4-(pyrimidin-5-ylmethoxy)butylamino]ethyl]-2-methylsulfinylphenol is CS(=O)c1cc(C(O)CNCCCCOCc2cncnc2)ccc1O.
What is the InChIKey of 4-[1-hydroxy-2-[4-(pyrimidin-5-ylmethoxy)butylamino]ethyl]-2-methylsulfinylphenol?
The InChIKey is IJSPDHHYXAYOQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O4S/c1-26(24)18-8-15(4-5-16(18)22)17(23)11-19-6-2-3-7-25-12-14-9-20-13-21-10-14/h4-5,8-10,13,17,19,22-23H,2-3,6-7,11-12H2,1H3.
What are the key properties of 4-[1-hydroxy-2-[4-(pyrimidin-5-ylmethoxy)butylamino]ethyl]-2-methylsulfinylphenol?
4-[1-hydroxy-2-[4-(pyrimidin-5-ylmethoxy)butylamino]ethyl]-2-methylsulfinylphenol has a molecular weight of 379.48 g/mol, XLogP of 1.54, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-hydroxy-2-[4-(pyrimidin-5-ylmethoxy)butylamino]ethyl]-2-methylsulfinylphenol is sourced from PubChem (CID 70533815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).