2-[2-[2-bromo-4-[(1-ethyltriazol-4-yl)methoxy]phenoxy]ethylsulfanyl]pyrimidine

C17H18BrN5O2S — CID 171637923

IUPAC2-[2-[2-bromo-4-[(1-ethyltriazol-4-yl)methoxy]phenoxy]ethylsulfanyl]pyrimidine
SMILESCCn1cc(COc2ccc(OCCSc3ncccn3)c(Br)c2)nn1
InChIInChI=1S/C17H18BrN5O2S/c1-2-23-11-13(21-22-23)12-25-14-4-5-16(15(18)10-14)24-8-9-26-17-19-6-3-7-20-17/h3-7,10-11H,2,8-9,12H2,1H3
InChIKeyAFNZMGJOMHNYGE-UHFFFAOYSA-N
MW436.34 g/mol
LogP3.60
Rot. Bonds9

About 2-[2-[2-bromo-4-[(1-ethyltriazol-4-yl)methoxy]phenoxy]ethylsulfanyl]pyrimidine

2-[2-[2-bromo-4-[(1-ethyltriazol-4-yl)methoxy]phenoxy]ethylsulfanyl]pyrimidine (PubChem CID 171637923) has the molecular formula C17H18BrN5O2S and a molecular weight of 436.34 g/mol. Its IUPAC name is 2-[2-[2-bromo-4-[(1-ethyltriazol-4-yl)methoxy]phenoxy]ethylsulfanyl]pyrimidine.

Molecular Properties

Compound Name2-[2-[2-bromo-4-[(1-ethyltriazol-4-yl)methoxy]phenoxy]ethylsulfanyl]pyrimidine
PubChem CID171637923
Molecular FormulaC17H18BrN5O2S
Molecular Weight436.34 g/mol
Exact Mass435.04
IUPAC Name2-[2-[2-bromo-4-[(1-ethyltriazol-4-yl)methoxy]phenoxy]ethylsulfanyl]pyrimidine
SMILESCCn1cc(COc2ccc(OCCSc3ncccn3)c(Br)c2)nn1
InChIInChI=1S/C17H18BrN5O2S/c1-2-23-11-13(21-22-23)12-25-14-4-5-16(15(18)10-14)24-8-9-26-17-19-6-3-7-20-17/h3-7,10-11H,2,8-9,12H2,1H3
InChIKeyAFNZMGJOMHNYGE-UHFFFAOYSA-N
XLogP3.60
TPSA74.95 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.34
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[1-[2-(2-bromo-4-methoxyphenoxy)ethyl]triazol-4-yl]methanamine
CID 104708429
2-[2-(4-chloro-3-ethylphenoxy)ethylsulfanyl]pyrimidine
CID 2199840
2-[2-(3-bromophenoxy)ethylsulfanyl]pyrimidine
CID 2086774
2-[3-(4-methoxy-2-prop-2-enylphenoxy)propylsulfanyl]pyrimidine
CID 2948891
2-[2-(3-methylphenoxy)ethylsulfanyl]pyrimidine
CID 47095301
1-[6-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxyhexyl]-4-[[4-[4-[[1-[6-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxyhexyl]triazol-4-yl]methoxy]phenyl]phenoxy]methyl]triazole
CID 101496236
2-(2-bromo-4-methoxyphenoxy)-N-(pyridin-2-ylmethyl)ethanamine
CID 104708550
2-[4-(3,4-dichlorophenoxy)butylsulfanyl]pyrimidine
CID 16614050
[6-[(2-bromo-4-methoxyphenoxy)methyl]-2-pyridinyl]methanamine
CID 106908648
4-[(2-bromo-4-methylphenoxy)methyl]-1-methyltriazole
CID 103866242
1-ethyl-4-(sulfanyloxymethyl)triazole
CID 177230256
1-[2-(2-bromo-4-chlorophenoxy)ethyl]-4-(bromomethyl)triazole
CID 62399543

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-bromo-4-[(1-ethyltriazol-4-yl)methoxy]phenoxy]ethylsulfanyl]pyrimidine?
The IUPAC name of 2-[2-[2-bromo-4-[(1-ethyltriazol-4-yl)methoxy]phenoxy]ethylsulfanyl]pyrimidine (CID 171637923) is 2-[2-[2-bromo-4-[(1-ethyltriazol-4-yl)methoxy]phenoxy]ethylsulfanyl]pyrimidine.
What is the SMILES notation for 2-[2-[2-bromo-4-[(1-ethyltriazol-4-yl)methoxy]phenoxy]ethylsulfanyl]pyrimidine?
The canonical SMILES for 2-[2-[2-bromo-4-[(1-ethyltriazol-4-yl)methoxy]phenoxy]ethylsulfanyl]pyrimidine is CCn1cc(COc2ccc(OCCSc3ncccn3)c(Br)c2)nn1.
What is the InChIKey of 2-[2-[2-bromo-4-[(1-ethyltriazol-4-yl)methoxy]phenoxy]ethylsulfanyl]pyrimidine?
The InChIKey is AFNZMGJOMHNYGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrN5O2S/c1-2-23-11-13(21-22-23)12-25-14-4-5-16(15(18)10-14)24-8-9-26-17-19-6-3-7-20-17/h3-7,10-11H,2,8-9,12H2,1H3.
What are the key properties of 2-[2-[2-bromo-4-[(1-ethyltriazol-4-yl)methoxy]phenoxy]ethylsulfanyl]pyrimidine?
2-[2-[2-bromo-4-[(1-ethyltriazol-4-yl)methoxy]phenoxy]ethylsulfanyl]pyrimidine has a molecular weight of 436.34 g/mol, XLogP of 3.60, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-bromo-4-[(1-ethyltriazol-4-yl)methoxy]phenoxy]ethylsulfanyl]pyrimidine is sourced from PubChem (CID 171637923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).