3-(4-fluorophenyl)-7-[(4-methoxyphenyl)methyl]-1-(3-methylbutyl)purine-2,6-dione

C24H25FN4O3 — CID 46047235

IUPAC3-(4-fluorophenyl)-7-[(4-methoxyphenyl)methyl]-1-(3-methylbutyl)purine-2,6-dione
SMILESCOc1ccc(Cn2cnc3c2c(=O)n(CCC(C)C)c(=O)n3-c2ccc(F)cc2)cc1
InChIInChI=1S/C24H25FN4O3/c1-16(2)12-13-28-23(30)21-22(29(24(28)31)19-8-6-18(25)7-9-19)26-15-27(21)14-17-4-10-20(32-3)11-5-17/h4-11,15-16H,12-14H2,1-3H3
InChIKeyBCHNMOZHJTYCSY-UHFFFAOYSA-N
MW436.49 g/mol
LogP3.59
Rot. Bonds7

About 3-(4-fluorophenyl)-7-[(4-methoxyphenyl)methyl]-1-(3-methylbutyl)purine-2,6-dione

3-(4-fluorophenyl)-7-[(4-methoxyphenyl)methyl]-1-(3-methylbutyl)purine-2,6-dione (PubChem CID 46047235) has the molecular formula C24H25FN4O3 and a molecular weight of 436.49 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-7-[(4-methoxyphenyl)methyl]-1-(3-methylbutyl)purine-2,6-dione.

Molecular Properties

Compound Name3-(4-fluorophenyl)-7-[(4-methoxyphenyl)methyl]-1-(3-methylbutyl)purine-2,6-dione
PubChem CID46047235
Molecular FormulaC24H25FN4O3
Molecular Weight436.49 g/mol
Exact Mass436.19
IUPAC Name3-(4-fluorophenyl)-7-[(4-methoxyphenyl)methyl]-1-(3-methylbutyl)purine-2,6-dione
SMILESCOc1ccc(Cn2cnc3c2c(=O)n(CCC(C)C)c(=O)n3-c2ccc(F)cc2)cc1
InChIInChI=1S/C24H25FN4O3/c1-16(2)12-13-28-23(30)21-22(29(24(28)31)19-8-6-18(25)7-9-19)26-15-27(21)14-17-4-10-20(32-3)11-5-17/h4-11,15-16H,12-14H2,1-3H3
InChIKeyBCHNMOZHJTYCSY-UHFFFAOYSA-N
XLogP3.59
TPSA71.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.49
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3-(4-fluorophenyl)-7-[(4-methoxyphenyl)methyl]-1-(3-methylbutyl)purine-2,6-dione with MolForge

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Related Compounds

3-(4-fluorophenyl)-1,7-bis[(4-methoxyphenyl)methyl]purine-2,6-dione
CID 46061059
7-[(4-tert-butylphenyl)methyl]-3-(4-fluorophenyl)-1-[(4-methoxyphenyl)methyl]purine-2,6-dione
CID 46061478
3-(4-fluorophenyl)-1-(3-methylbutyl)-7-propylpurine-2,6-dione
CID 46047246
methyl 4-[[3-(4-fluorophenyl)-1-[(4-methoxyphenyl)methyl]-2,6-dioxopurin-7-yl]methyl]benzoate
CID 46062054
3-(3-fluorophenyl)-7-[(3-methoxyphenyl)methyl]-1-(3-methylbutyl)purine-2,6-dione
CID 42853009
7-[(3,4-difluorophenyl)methyl]-1-(3-methylbutyl)-3-phenylpurine-2,6-dione
CID 46047390
3-(4-fluorophenyl)-1-[(4-methoxyphenyl)methyl]-7-[(3-nitrophenyl)methyl]purine-2,6-dione
CID 46061825
ethyl 2-[3-(4-fluorophenyl)-1-[(4-methoxyphenyl)methyl]-2,6-dioxopurin-7-yl]acetate
CID 46061481
1-butyl-7-[(4-methoxyphenyl)methyl]-3-phenylpurine-2,6-dione
CID 46047381
7-[2-(4-methoxyphenyl)-2-oxoethyl]-1-(3-methylbutyl)-3-(4-propan-2-ylphenyl)purine-2,6-dione
CID 42862831
methyl 4-[[3-(2,4-difluorophenyl)-1-(3-methylbutyl)-2,6-dioxopurin-7-yl]methyl]benzoate
CID 90488563
7-[(3-chlorophenyl)methyl]-3-(3-fluorophenyl)-1-(3-methylbutyl)purine-2,6-dione
CID 46047055

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-7-[(4-methoxyphenyl)methyl]-1-(3-methylbutyl)purine-2,6-dione?
The IUPAC name of 3-(4-fluorophenyl)-7-[(4-methoxyphenyl)methyl]-1-(3-methylbutyl)purine-2,6-dione (CID 46047235) is 3-(4-fluorophenyl)-7-[(4-methoxyphenyl)methyl]-1-(3-methylbutyl)purine-2,6-dione.
What is the SMILES notation for 3-(4-fluorophenyl)-7-[(4-methoxyphenyl)methyl]-1-(3-methylbutyl)purine-2,6-dione?
The canonical SMILES for 3-(4-fluorophenyl)-7-[(4-methoxyphenyl)methyl]-1-(3-methylbutyl)purine-2,6-dione is COc1ccc(Cn2cnc3c2c(=O)n(CCC(C)C)c(=O)n3-c2ccc(F)cc2)cc1.
What is the InChIKey of 3-(4-fluorophenyl)-7-[(4-methoxyphenyl)methyl]-1-(3-methylbutyl)purine-2,6-dione?
The InChIKey is BCHNMOZHJTYCSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN4O3/c1-16(2)12-13-28-23(30)21-22(29(24(28)31)19-8-6-18(25)7-9-19)26-15-27(21)14-17-4-10-20(32-3)11-5-17/h4-11,15-16H,12-14H2,1-3H3.
What are the key properties of 3-(4-fluorophenyl)-7-[(4-methoxyphenyl)methyl]-1-(3-methylbutyl)purine-2,6-dione?
3-(4-fluorophenyl)-7-[(4-methoxyphenyl)methyl]-1-(3-methylbutyl)purine-2,6-dione has a molecular weight of 436.49 g/mol, XLogP of 3.59, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-7-[(4-methoxyphenyl)methyl]-1-(3-methylbutyl)purine-2,6-dione is sourced from PubChem (CID 46047235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).