2-[(4-methylsulfanylphenyl)methyl-[(3-pyrimidin-2-yloxyphenyl)methyl]amino]ethanol

C21H23N3O2S — CID 46987556

IUPAC2-[(4-methylsulfanylphenyl)methyl-[(3-pyrimidin-2-yloxyphenyl)methyl]amino]ethanol
SMILESCSc1ccc(CN(CCO)Cc2cccc(Oc3ncccn3)c2)cc1
InChIInChI=1S/C21H23N3O2S/c1-27-20-8-6-17(7-9-20)15-24(12-13-25)16-18-4-2-5-19(14-18)26-21-22-10-3-11-23-21/h2-11,14,25H,12-13,15-16H2,1H3
InChIKeyKLLDJVCMBGLHBN-UHFFFAOYSA-N
MW381.50 g/mol
LogP3.99
Rot. Bonds9

About 2-[(4-methylsulfanylphenyl)methyl-[(3-pyrimidin-2-yloxyphenyl)methyl]amino]ethanol

2-[(4-methylsulfanylphenyl)methyl-[(3-pyrimidin-2-yloxyphenyl)methyl]amino]ethanol (PubChem CID 46987556) has the molecular formula C21H23N3O2S and a molecular weight of 381.50 g/mol. Its IUPAC name is 2-[(4-methylsulfanylphenyl)methyl-[(3-pyrimidin-2-yloxyphenyl)methyl]amino]ethanol.

Molecular Properties

Compound Name2-[(4-methylsulfanylphenyl)methyl-[(3-pyrimidin-2-yloxyphenyl)methyl]amino]ethanol
PubChem CID46987556
Molecular FormulaC21H23N3O2S
Molecular Weight381.50 g/mol
Exact Mass381.15
IUPAC Name2-[(4-methylsulfanylphenyl)methyl-[(3-pyrimidin-2-yloxyphenyl)methyl]amino]ethanol
SMILESCSc1ccc(CN(CCO)Cc2cccc(Oc3ncccn3)c2)cc1
InChIInChI=1S/C21H23N3O2S/c1-27-20-8-6-17(7-9-20)15-24(12-13-25)16-18-4-2-5-19(14-18)26-21-22-10-3-11-23-21/h2-11,14,25H,12-13,15-16H2,1H3
InChIKeyKLLDJVCMBGLHBN-UHFFFAOYSA-N
XLogP3.99
TPSA58.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.50
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N,N-dimethyl-N'-(pyridin-2-ylmethyl)-N'-[(3-pyrimidin-2-yloxyphenyl)methyl]ethane-1,2-diamine
CID 46961968
2-[(3-ethoxyphenyl)methyl-[(4-pyrimidin-5-ylphenyl)methyl]amino]ethanol
CID 46992581
2-[(3-methoxyphenyl)methyl-propylamino]ethanol
CID 60692004
3-[(5-methylthiophen-2-yl)methyl-[(4-pyrimidin-2-yloxyphenyl)methyl]amino]propan-1-ol
CID 46996443
N-[(3-methoxyphenyl)methyl]-N-methyl-2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]acetamide
CID 78787985
N-[(2-methoxypyrimidin-5-yl)methyl]-N-[(4-methylsulfanylphenyl)methyl]propan-1-amine
CID 46988591
N-benzyl-2-bromo-N-[(3-methoxyphenyl)methyl]ethanamine
CID 80679001
3-[(4-fluorophenyl)methyl-[(3-phenoxyphenyl)methyl]amino]propanoic acid
CID 23856943
N-[(3-pyrimidin-2-yloxyphenyl)methyl]propan-2-amine;hydrochloride
CID 17213643
N'-[(4-fluorophenyl)methyl]-N'-[(3-phenoxyphenyl)methyl]ethane-1,2-diamine
CID 23959578
2-[benzyl-[(4-fluorophenyl)methyl]amino]ethanol
CID 14800643
2-(3-methylphenoxy)pyrimidine
CID 20603792

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylsulfanylphenyl)methyl-[(3-pyrimidin-2-yloxyphenyl)methyl]amino]ethanol?
The IUPAC name of 2-[(4-methylsulfanylphenyl)methyl-[(3-pyrimidin-2-yloxyphenyl)methyl]amino]ethanol (CID 46987556) is 2-[(4-methylsulfanylphenyl)methyl-[(3-pyrimidin-2-yloxyphenyl)methyl]amino]ethanol.
What is the SMILES notation for 2-[(4-methylsulfanylphenyl)methyl-[(3-pyrimidin-2-yloxyphenyl)methyl]amino]ethanol?
The canonical SMILES for 2-[(4-methylsulfanylphenyl)methyl-[(3-pyrimidin-2-yloxyphenyl)methyl]amino]ethanol is CSc1ccc(CN(CCO)Cc2cccc(Oc3ncccn3)c2)cc1.
What is the InChIKey of 2-[(4-methylsulfanylphenyl)methyl-[(3-pyrimidin-2-yloxyphenyl)methyl]amino]ethanol?
The InChIKey is KLLDJVCMBGLHBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O2S/c1-27-20-8-6-17(7-9-20)15-24(12-13-25)16-18-4-2-5-19(14-18)26-21-22-10-3-11-23-21/h2-11,14,25H,12-13,15-16H2,1H3.
What are the key properties of 2-[(4-methylsulfanylphenyl)methyl-[(3-pyrimidin-2-yloxyphenyl)methyl]amino]ethanol?
2-[(4-methylsulfanylphenyl)methyl-[(3-pyrimidin-2-yloxyphenyl)methyl]amino]ethanol has a molecular weight of 381.50 g/mol, XLogP of 3.99, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylsulfanylphenyl)methyl-[(3-pyrimidin-2-yloxyphenyl)methyl]amino]ethanol is sourced from PubChem (CID 46987556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).