3-(3-chlorophenyl)-1-(3-methylbutyl)-7-[(3-methylphenyl)methyl]purine-2,6-dione

C24H25ClN4O2 — CID 46047446

IUPAC3-(3-chlorophenyl)-1-(3-methylbutyl)-7-[(3-methylphenyl)methyl]purine-2,6-dione
SMILESCc1cccc(Cn2cnc3c2c(=O)n(CCC(C)C)c(=O)n3-c2cccc(Cl)c2)c1
InChIInChI=1S/C24H25ClN4O2/c1-16(2)10-11-28-23(30)21-22(29(24(28)31)20-9-5-8-19(25)13-20)26-15-27(21)14-18-7-4-6-17(3)12-18/h4-9,12-13,15-16H,10-11,14H2,1-3H3
InChIKeyWACBKTVVEBPZNR-UHFFFAOYSA-N
MW436.94 g/mol
LogP4.41
Rot. Bonds6

About 3-(3-chlorophenyl)-1-(3-methylbutyl)-7-[(3-methylphenyl)methyl]purine-2,6-dione

3-(3-chlorophenyl)-1-(3-methylbutyl)-7-[(3-methylphenyl)methyl]purine-2,6-dione (PubChem CID 46047446) has the molecular formula C24H25ClN4O2 and a molecular weight of 436.94 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-1-(3-methylbutyl)-7-[(3-methylphenyl)methyl]purine-2,6-dione.

Molecular Properties

Compound Name3-(3-chlorophenyl)-1-(3-methylbutyl)-7-[(3-methylphenyl)methyl]purine-2,6-dione
PubChem CID46047446
Molecular FormulaC24H25ClN4O2
Molecular Weight436.94 g/mol
Exact Mass436.17
IUPAC Name3-(3-chlorophenyl)-1-(3-methylbutyl)-7-[(3-methylphenyl)methyl]purine-2,6-dione
SMILESCc1cccc(Cn2cnc3c2c(=O)n(CCC(C)C)c(=O)n3-c2cccc(Cl)c2)c1
InChIInChI=1S/C24H25ClN4O2/c1-16(2)10-11-28-23(30)21-22(29(24(28)31)20-9-5-8-19(25)13-20)26-15-27(21)14-18-7-4-6-17(3)12-18/h4-9,12-13,15-16H,10-11,14H2,1-3H3
InChIKeyWACBKTVVEBPZNR-UHFFFAOYSA-N
XLogP4.41
TPSA61.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.94
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-(3-chlorophenyl)-1-(3-methylbutyl)-7-[(3-methylphenyl)methyl]purine-2,6-dione with MolForge

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Related Compounds

1-(3-methylbutyl)-3-(4-methylphenyl)-7-[(3-methylphenyl)methyl]purine-2,6-dione
CID 46047505
7-[(3-chlorophenyl)methyl]-3-(3-fluorophenyl)-1-(3-methylbutyl)purine-2,6-dione
CID 46047055
1-(3-methylbutyl)-3-(2-methylphenyl)-7-[(3-methylphenyl)methyl]purine-2,6-dione
CID 46047324
3-(4-chlorophenyl)-7-[(3-methylphenyl)methyl]-1-(2-methylpropyl)purine-2,6-dione
CID 46047304
7-[(3-chlorophenyl)methyl]-3-(4-methylphenyl)-1-(2-methylpropyl)purine-2,6-dione
CID 46047516
3-(3-chlorophenyl)-1-cyclopentyl-7-[(3-methylphenyl)methyl]purine-2,6-dione
CID 46060894
1-benzyl-3-(4-chlorophenyl)-7-[(3-methylphenyl)methyl]purine-2,6-dione
CID 42862810
3-(3-methoxyphenyl)-7-[(3-methylphenyl)methyl]-1-(2-methylpropyl)purine-2,6-dione
CID 46047704
7-[(3,4-difluorophenyl)methyl]-1-(3-methylbutyl)-3-phenylpurine-2,6-dione
CID 46047390
3-(3-fluorophenyl)-7-[(3-methoxyphenyl)methyl]-1-(3-methylbutyl)purine-2,6-dione
CID 42853009
1-ethyl-7-[(3-methylphenyl)methyl]-3-phenylpurine-2,6-dione
CID 46047354
3-(4-chlorophenyl)-1-(3-methylbutyl)-7-[(2-methylphenyl)methyl]purine-2,6-dione
CID 46047294

Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)-1-(3-methylbutyl)-7-[(3-methylphenyl)methyl]purine-2,6-dione?
The IUPAC name of 3-(3-chlorophenyl)-1-(3-methylbutyl)-7-[(3-methylphenyl)methyl]purine-2,6-dione (CID 46047446) is 3-(3-chlorophenyl)-1-(3-methylbutyl)-7-[(3-methylphenyl)methyl]purine-2,6-dione.
What is the SMILES notation for 3-(3-chlorophenyl)-1-(3-methylbutyl)-7-[(3-methylphenyl)methyl]purine-2,6-dione?
The canonical SMILES for 3-(3-chlorophenyl)-1-(3-methylbutyl)-7-[(3-methylphenyl)methyl]purine-2,6-dione is Cc1cccc(Cn2cnc3c2c(=O)n(CCC(C)C)c(=O)n3-c2cccc(Cl)c2)c1.
What is the InChIKey of 3-(3-chlorophenyl)-1-(3-methylbutyl)-7-[(3-methylphenyl)methyl]purine-2,6-dione?
The InChIKey is WACBKTVVEBPZNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN4O2/c1-16(2)10-11-28-23(30)21-22(29(24(28)31)20-9-5-8-19(25)13-20)26-15-27(21)14-18-7-4-6-17(3)12-18/h4-9,12-13,15-16H,10-11,14H2,1-3H3.
What are the key properties of 3-(3-chlorophenyl)-1-(3-methylbutyl)-7-[(3-methylphenyl)methyl]purine-2,6-dione?
3-(3-chlorophenyl)-1-(3-methylbutyl)-7-[(3-methylphenyl)methyl]purine-2,6-dione has a molecular weight of 436.94 g/mol, XLogP of 4.41, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenyl)-1-(3-methylbutyl)-7-[(3-methylphenyl)methyl]purine-2,6-dione is sourced from PubChem (CID 46047446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).