8-bromo-7-[(4-fluorophenyl)methyl]-3-methyl-1-[3-(oxan-2-yloxy)propyl]purine-2,6-dione

C21H24BrFN4O4 — CID 90402670

IUPAC8-bromo-7-[(4-fluorophenyl)methyl]-3-methyl-1-[3-(oxan-2-yloxy)propyl]purine-2,6-dione
SMILESCn1c(=O)n(CCCOC2CCCCO2)c(=O)c2c1nc(Br)n2Cc1ccc(F)cc1
InChIInChI=1S/C21H24BrFN4O4/c1-25-18-17(27(20(22)24-18)13-14-6-8-15(23)9-7-14)19(28)26(21(25)29)10-4-12-31-16-5-2-3-11-30-16/h6-9,16H,2-5,10-13H2,1H3
InChIKeyPGHXZABUIDWURJ-UHFFFAOYSA-N
MW495.35 g/mol
LogP2.78
Rot. Bonds7

About 8-bromo-7-[(4-fluorophenyl)methyl]-3-methyl-1-[3-(oxan-2-yloxy)propyl]purine-2,6-dione

8-bromo-7-[(4-fluorophenyl)methyl]-3-methyl-1-[3-(oxan-2-yloxy)propyl]purine-2,6-dione (PubChem CID 90402670) has the molecular formula C21H24BrFN4O4 and a molecular weight of 495.35 g/mol. Its IUPAC name is 8-bromo-7-[(4-fluorophenyl)methyl]-3-methyl-1-[3-(oxan-2-yloxy)propyl]purine-2,6-dione.

Molecular Properties

Compound Name8-bromo-7-[(4-fluorophenyl)methyl]-3-methyl-1-[3-(oxan-2-yloxy)propyl]purine-2,6-dione
PubChem CID90402670
Molecular FormulaC21H24BrFN4O4
Molecular Weight495.35 g/mol
Exact Mass494.10
IUPAC Name8-bromo-7-[(4-fluorophenyl)methyl]-3-methyl-1-[3-(oxan-2-yloxy)propyl]purine-2,6-dione
SMILESCn1c(=O)n(CCCOC2CCCCO2)c(=O)c2c1nc(Br)n2Cc1ccc(F)cc1
InChIInChI=1S/C21H24BrFN4O4/c1-25-18-17(27(20(22)24-18)13-14-6-8-15(23)9-7-14)19(28)26(21(25)29)10-4-12-31-16-5-2-3-11-30-16/h6-9,16H,2-5,10-13H2,1H3
InChIKeyPGHXZABUIDWURJ-UHFFFAOYSA-N
XLogP2.78
TPSA80.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.35
LogP ≤ 52.78
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

7-[(4-chlorophenyl)methyl]-3-methyl-8-methylsulfanyl-1-[3-(oxan-2-yloxy)propyl]purine-2,6-dione
CID 90402718
8-bromo-3-methyl-1-[3-(oxan-2-yloxy)propyl]-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione
CID 90402652
8-(5-fluoro-2-methoxy-6-methyl-3-pyridinyl)-7-[(4-fluorophenyl)methyl]-1-[3-(oxan-2-yloxy)propyl]-3-propan-2-ylpurine-2,6-dione
CID 142514850
7-[(4-chlorophenyl)methyl]-3-methyl-1-[3-(oxan-2-yloxy)propyl]-8-[3-[3-(trifluoromethoxy)phenoxy]propyl]purine-2,6-dione
CID 90403005
8-(5-cyclobutyloxypyrazin-2-yl)-3-ethyl-7-[(4-fluorophenyl)methyl]-1-[3-(oxan-2-yloxy)propyl]purine-2,6-dione
CID 162781734
3,7-dimethyl-8-nitro-1-[3-(oxan-2-yloxy)propyl]purine-2,6-dione
CID 10067525
8-[6-(3,3-difluorocyclobutyl)oxy-2-methyl-3-pyridinyl]-3-ethyl-7-[(4-fluorophenyl)methyl]-1-[3-(oxan-2-yloxy)propyl]purine-2,6-dione
CID 147123769
7-[(4-fluorophenyl)methyl]-8-[2-methyl-6-(3-methylcyclobutyl)oxy-3-pyridinyl]-1-[3-(oxan-2-yloxy)propyl]-3-propan-2-ylpurine-2,6-dione
CID 149057565
7-chloro-3-methyl-1-[3-(oxan-2-yloxy)propyl]-8-[3-(trifluoromethoxy)benzoyl]purine-2,6-dione
CID 148962319
3-[2-[7-[(4-chlorophenyl)methyl]-3-methyl-1-[2-(oxan-2-yloxy)ethyl]-2,6-dioxopurin-8-yl]oxyethoxy]cyclohexa-1,3-diene-1-carbaldehyde
CID 123925285
2-(3-bromopropoxy)oxane;1-butyl-7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-[3-(trifluoromethoxy)phenoxy]propyl]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-[3-(trifluoromethoxy)phenoxy]propyl]purine-2,6-dione
CID 158135462
3-[2-[7-[(4-chlorophenyl)methyl]-3-methyl-1-[2-(oxan-2-yloxy)ethyl]-2,6-dioxopurin-8-yl]oxyethoxy]benzaldehyde
CID 90402759

Frequently Asked Questions

What is the IUPAC name of 8-bromo-7-[(4-fluorophenyl)methyl]-3-methyl-1-[3-(oxan-2-yloxy)propyl]purine-2,6-dione?
The IUPAC name of 8-bromo-7-[(4-fluorophenyl)methyl]-3-methyl-1-[3-(oxan-2-yloxy)propyl]purine-2,6-dione (CID 90402670) is 8-bromo-7-[(4-fluorophenyl)methyl]-3-methyl-1-[3-(oxan-2-yloxy)propyl]purine-2,6-dione.
What is the SMILES notation for 8-bromo-7-[(4-fluorophenyl)methyl]-3-methyl-1-[3-(oxan-2-yloxy)propyl]purine-2,6-dione?
The canonical SMILES for 8-bromo-7-[(4-fluorophenyl)methyl]-3-methyl-1-[3-(oxan-2-yloxy)propyl]purine-2,6-dione is Cn1c(=O)n(CCCOC2CCCCO2)c(=O)c2c1nc(Br)n2Cc1ccc(F)cc1.
What is the InChIKey of 8-bromo-7-[(4-fluorophenyl)methyl]-3-methyl-1-[3-(oxan-2-yloxy)propyl]purine-2,6-dione?
The InChIKey is PGHXZABUIDWURJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BrFN4O4/c1-25-18-17(27(20(22)24-18)13-14-6-8-15(23)9-7-14)19(28)26(21(25)29)10-4-12-31-16-5-2-3-11-30-16/h6-9,16H,2-5,10-13H2,1H3.
What are the key properties of 8-bromo-7-[(4-fluorophenyl)methyl]-3-methyl-1-[3-(oxan-2-yloxy)propyl]purine-2,6-dione?
8-bromo-7-[(4-fluorophenyl)methyl]-3-methyl-1-[3-(oxan-2-yloxy)propyl]purine-2,6-dione has a molecular weight of 495.35 g/mol, XLogP of 2.78, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-7-[(4-fluorophenyl)methyl]-3-methyl-1-[3-(oxan-2-yloxy)propyl]purine-2,6-dione is sourced from PubChem (CID 90402670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).