1-benzyl-3-(4-chlorophenyl)-7-[(3-methylphenyl)methyl]purine-2,6-dione

C26H21ClN4O2 — CID 42862810

IUPAC1-benzyl-3-(4-chlorophenyl)-7-[(3-methylphenyl)methyl]purine-2,6-dione
SMILESCc1cccc(Cn2cnc3c2c(=O)n(Cc2ccccc2)c(=O)n3-c2ccc(Cl)cc2)c1
InChIInChI=1S/C26H21ClN4O2/c1-18-6-5-9-20(14-18)15-29-17-28-24-23(29)25(32)30(16-19-7-3-2-4-8-19)26(33)31(24)22-12-10-21(27)11-13-22/h2-14,17H,15-16H2,1H3
InChIKeyZEIYSSOQENPSBQ-UHFFFAOYSA-N
MW456.93 g/mol
LogP4.41
Rot. Bonds5

About 1-benzyl-3-(4-chlorophenyl)-7-[(3-methylphenyl)methyl]purine-2,6-dione

1-benzyl-3-(4-chlorophenyl)-7-[(3-methylphenyl)methyl]purine-2,6-dione (PubChem CID 42862810) has the molecular formula C26H21ClN4O2 and a molecular weight of 456.93 g/mol. Its IUPAC name is 1-benzyl-3-(4-chlorophenyl)-7-[(3-methylphenyl)methyl]purine-2,6-dione.

Molecular Properties

Compound Name1-benzyl-3-(4-chlorophenyl)-7-[(3-methylphenyl)methyl]purine-2,6-dione
PubChem CID42862810
Molecular FormulaC26H21ClN4O2
Molecular Weight456.93 g/mol
Exact Mass456.14
IUPAC Name1-benzyl-3-(4-chlorophenyl)-7-[(3-methylphenyl)methyl]purine-2,6-dione
SMILESCc1cccc(Cn2cnc3c2c(=O)n(Cc2ccccc2)c(=O)n3-c2ccc(Cl)cc2)c1
InChIInChI=1S/C26H21ClN4O2/c1-18-6-5-9-20(14-18)15-29-17-28-24-23(29)25(32)30(16-19-7-3-2-4-8-19)26(33)31(24)22-12-10-21(27)11-13-22/h2-14,17H,15-16H2,1H3
InChIKeyZEIYSSOQENPSBQ-UHFFFAOYSA-N
XLogP4.41
TPSA61.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.93
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-benzyl-3-(4-chlorophenyl)-7-[(3-methylphenyl)methyl]purine-2,6-dione with MolForge

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Related Compounds

3-(4-chlorophenyl)-7-[(3-methylphenyl)methyl]-1-(2-methylpropyl)purine-2,6-dione
CID 46047304
1-ethyl-7-[(3-methylphenyl)methyl]-3-phenylpurine-2,6-dione
CID 46047354
1-benzyl-3-(4-chlorophenyl)-7-[(2-methylphenyl)methyl]purine-2,6-dione
CID 46061492
1-benzyl-3-(2-methylphenyl)-7-[(3-methylphenyl)methyl]purine-2,6-dione
CID 46060792
1-benzyl-7-ethyl-3-(3-methylphenyl)purine-2,6-dione
CID 42862781
1-benzyl-7-[(3-fluorophenyl)methyl]-3-phenylpurine-2,6-dione
CID 46061280
3-(4-methylphenyl)-7-[(3-methylphenyl)methyl]-1-propan-2-ylpurine-2,6-dione
CID 42853153
1-(3-methylbutyl)-3-(4-methylphenyl)-7-[(3-methylphenyl)methyl]purine-2,6-dione
CID 46047505
3-(3-chlorophenyl)-1-(3-methylbutyl)-7-[(3-methylphenyl)methyl]purine-2,6-dione
CID 46047446
1-benzyl-3-(3-methylphenyl)-7-[(4-nitrophenyl)methyl]purine-2,6-dione
CID 42863008
7-[(3-chlorophenyl)methyl]-3-(4-methylphenyl)-1-(2-methylpropyl)purine-2,6-dione
CID 46047516
3-(2-chlorophenyl)-1-ethyl-7-[(3-methylphenyl)methyl]purine-2,6-dione
CID 46158861

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(4-chlorophenyl)-7-[(3-methylphenyl)methyl]purine-2,6-dione?
The IUPAC name of 1-benzyl-3-(4-chlorophenyl)-7-[(3-methylphenyl)methyl]purine-2,6-dione (CID 42862810) is 1-benzyl-3-(4-chlorophenyl)-7-[(3-methylphenyl)methyl]purine-2,6-dione.
What is the SMILES notation for 1-benzyl-3-(4-chlorophenyl)-7-[(3-methylphenyl)methyl]purine-2,6-dione?
The canonical SMILES for 1-benzyl-3-(4-chlorophenyl)-7-[(3-methylphenyl)methyl]purine-2,6-dione is Cc1cccc(Cn2cnc3c2c(=O)n(Cc2ccccc2)c(=O)n3-c2ccc(Cl)cc2)c1.
What is the InChIKey of 1-benzyl-3-(4-chlorophenyl)-7-[(3-methylphenyl)methyl]purine-2,6-dione?
The InChIKey is ZEIYSSOQENPSBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClN4O2/c1-18-6-5-9-20(14-18)15-29-17-28-24-23(29)25(32)30(16-19-7-3-2-4-8-19)26(33)31(24)22-12-10-21(27)11-13-22/h2-14,17H,15-16H2,1H3.
What are the key properties of 1-benzyl-3-(4-chlorophenyl)-7-[(3-methylphenyl)methyl]purine-2,6-dione?
1-benzyl-3-(4-chlorophenyl)-7-[(3-methylphenyl)methyl]purine-2,6-dione has a molecular weight of 456.93 g/mol, XLogP of 4.41, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(4-chlorophenyl)-7-[(3-methylphenyl)methyl]purine-2,6-dione is sourced from PubChem (CID 42862810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).