1-[2-(2-bromoethoxy)ethyl]-7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-7H-purin-7-ium-2,6-dione

C24H22BrClF3N4O5+ — CID 163831057

IUPAC1-[2-(2-bromoethoxy)ethyl]-7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-7H-purin-7-ium-2,6-dione
SMILESCn1c2c(c(=O)n(CCOCCBr)c1=O)[NH+](Cc1ccc(Cl)cc1)C(Oc1cccc(OC(F)(F)F)c1)=N2
InChIInChI=1S/C24H21BrClF3N4O5/c1-31-20-19(21(34)32(23(31)35)10-12-36-11-9-25)33(14-15-5-7-16(26)8-6-15)22(30-20)37-17-3-2-4-18(13-17)38-24(27,28)29/h2-8,13H,9-12,14H2,1H3/p+1
InChIKeyODRCMFNTDIQZQI-UHFFFAOYSA-O
MW618.81 g/mol
LogP3.31
Rot. Bonds9

About 1-[2-(2-bromoethoxy)ethyl]-7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-7H-purin-7-ium-2,6-dione

1-[2-(2-bromoethoxy)ethyl]-7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-7H-purin-7-ium-2,6-dione (PubChem CID 163831057) has the molecular formula C24H22BrClF3N4O5+ and a molecular weight of 618.81 g/mol. Its IUPAC name is 1-[2-(2-bromoethoxy)ethyl]-7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-7H-purin-7-ium-2,6-dione.

Molecular Properties

Compound Name1-[2-(2-bromoethoxy)ethyl]-7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-7H-purin-7-ium-2,6-dione
PubChem CID163831057
Molecular FormulaC24H22BrClF3N4O5+
Molecular Weight618.81 g/mol
Exact Mass617.04
IUPAC Name1-[2-(2-bromoethoxy)ethyl]-7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-7H-purin-7-ium-2,6-dione
SMILESCn1c2c(c(=O)n(CCOCCBr)c1=O)[NH+](Cc1ccc(Cl)cc1)C(Oc1cccc(OC(F)(F)F)c1)=N2
InChIInChI=1S/C24H21BrClF3N4O5/c1-31-20-19(21(34)32(23(31)35)10-12-36-11-9-25)33(14-15-5-7-16(26)8-6-15)22(30-20)37-17-3-2-4-18(13-17)38-24(27,28)29/h2-8,13H,9-12,14H2,1H3/p+1
InChIKeyODRCMFNTDIQZQI-UHFFFAOYSA-O
XLogP3.31
TPSA88.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500618.81
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(2-aminoethoxy)ethyl]-7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;1-[2-(2-bromoethoxy)ethyl]-7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;methane
CID 161403077
7-[(4-chlorophenyl)methyl]-1-(4-hydroxybutyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione
CID 90403115
7-[(4-chlorophenyl)methyl]-3-methyl-1-propyl-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]purine-2,6-dione
CID 90402813
7-[(4-chlorophenyl)methyl]-8-(3-ethylphenoxy)-3-[2-(2-hydroxyethoxy)ethyl]-1-methyl-6,7-dihydro-5H-pyrimido[4,5-b]azepine-2,4-dione
CID 144707524
7-[(4-chlorophenyl)methyl]-1-(2-hydroxyethyl)-3-methyl-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]purine-2,6-dione
CID 90402729
7-[(4-chlorophenyl)methyl]-1-[2-(1-hydroxycyclopent-2-en-1-yl)ethyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione
CID 144762053
7-[(4-chlorophenyl)methyl]-1-(3-hydroxy-6-methylheptyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione
CID 135269369
6-[[3-(4-chlorophenyl)-2-methyl-1-[3-(trifluoromethoxy)phenoxy]propyl]amino]-3-(2-methoxyethyl)-1,5-dimethylpyrimidine-2,4-dione
CID 130445306
1-butyl-7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenyl]purine-2,6-dione
CID 90441055
1-(2-aminoethyl)-7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-8,9-dihydropurine-2,6-dione
CID 129112595
5-[(4-chlorophenyl)methyl]-3-(3-hydroxypropyl)-1,7-dimethyl-6-[3-(trifluoromethoxy)phenyl]pyrrolo[3,2-d]pyrimidine-2,4-dione
CID 118863780
7-[(4-chlorophenyl)methyl]-1-(2-hydroxy-2-methylpentyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione
CID 90402827

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-bromoethoxy)ethyl]-7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-7H-purin-7-ium-2,6-dione?
The IUPAC name of 1-[2-(2-bromoethoxy)ethyl]-7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-7H-purin-7-ium-2,6-dione (CID 163831057) is 1-[2-(2-bromoethoxy)ethyl]-7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-7H-purin-7-ium-2,6-dione.
What is the SMILES notation for 1-[2-(2-bromoethoxy)ethyl]-7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-7H-purin-7-ium-2,6-dione?
The canonical SMILES for 1-[2-(2-bromoethoxy)ethyl]-7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-7H-purin-7-ium-2,6-dione is Cn1c2c(c(=O)n(CCOCCBr)c1=O)[NH+](Cc1ccc(Cl)cc1)C(Oc1cccc(OC(F)(F)F)c1)=N2.
What is the InChIKey of 1-[2-(2-bromoethoxy)ethyl]-7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-7H-purin-7-ium-2,6-dione?
The InChIKey is ODRCMFNTDIQZQI-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H21BrClF3N4O5/c1-31-20-19(21(34)32(23(31)35)10-12-36-11-9-25)33(14-15-5-7-16(26)8-6-15)22(30-20)37-17-3-2-4-18(13-17)38-24(27,28)29/h2-8,13H,9-12,14H2,1H3/p+1.
What are the key properties of 1-[2-(2-bromoethoxy)ethyl]-7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-7H-purin-7-ium-2,6-dione?
1-[2-(2-bromoethoxy)ethyl]-7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-7H-purin-7-ium-2,6-dione has a molecular weight of 618.81 g/mol, XLogP of 3.31, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-bromoethoxy)ethyl]-7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-7H-purin-7-ium-2,6-dione is sourced from PubChem (CID 163831057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).