3,7-dibenzyl-1-[(3,4-dichlorophenyl)methyl]purine-2,6-dione

C26H20Cl2N4O2 — CID 3974517

IUPAC3,7-dibenzyl-1-[(3,4-dichlorophenyl)methyl]purine-2,6-dione
SMILESO=c1c2c(ncn2Cc2ccccc2)n(Cc2ccccc2)c(=O)n1Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C26H20Cl2N4O2/c27-21-12-11-20(13-22(21)28)16-32-25(33)23-24(29-17-30(23)14-18-7-3-1-4-8-18)31(26(32)34)15-19-9-5-2-6-10-19/h1-13,17H,14-16H2
InChIKeyRGIIDYATMPTJBO-UHFFFAOYSA-N
MW491.38 g/mol
LogP4.81
Rot. Bonds6

About 3,7-dibenzyl-1-[(3,4-dichlorophenyl)methyl]purine-2,6-dione

3,7-dibenzyl-1-[(3,4-dichlorophenyl)methyl]purine-2,6-dione (PubChem CID 3974517) has the molecular formula C26H20Cl2N4O2 and a molecular weight of 491.38 g/mol. Its IUPAC name is 3,7-dibenzyl-1-[(3,4-dichlorophenyl)methyl]purine-2,6-dione.

Molecular Properties

Compound Name3,7-dibenzyl-1-[(3,4-dichlorophenyl)methyl]purine-2,6-dione
PubChem CID3974517
Molecular FormulaC26H20Cl2N4O2
Molecular Weight491.38 g/mol
Exact Mass490.10
IUPAC Name3,7-dibenzyl-1-[(3,4-dichlorophenyl)methyl]purine-2,6-dione
SMILESO=c1c2c(ncn2Cc2ccccc2)n(Cc2ccccc2)c(=O)n1Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C26H20Cl2N4O2/c27-21-12-11-20(13-22(21)28)16-32-25(33)23-24(29-17-30(23)14-18-7-3-1-4-8-18)31(26(32)34)15-19-9-5-2-6-10-19/h1-13,17H,14-16H2
InChIKeyRGIIDYATMPTJBO-UHFFFAOYSA-N
XLogP4.81
TPSA61.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.38
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

7-[(3,4-dichlorophenyl)methyl]-3-(4-fluorophenyl)-1-(2-phenylethyl)purine-2,6-dione
CID 46062241
3-benzyl-1-[(4-tert-butylphenyl)methyl]-7-ethylpurine-2,6-dione
CID 3442382
1-benzyl-7-[(3-fluorophenyl)methyl]-3-phenylpurine-2,6-dione
CID 46061280
1-benzyl-3-(4-chlorophenyl)-7-[(3-methylphenyl)methyl]purine-2,6-dione
CID 42862810
7-[(3,4-dichlorophenyl)methyl]-3-(2-methylphenyl)-1-prop-2-enylpurine-2,6-dione
CID 83289316
N-(4-chlorophenyl)-2-(3,7-dibenzyl-2,6-dioxopurin-1-yl)acetamide
CID 26581077
3-benzyl-7-[(4-methoxyphenyl)methyl]-1-prop-2-enylpurine-2,6-dione
CID 11235036
1-benzyl-3-(3-methoxyphenyl)-7-[(3-methoxyphenyl)methyl]purine-2,6-dione
CID 46061582
1-benzyl-3-(2-methylphenyl)-7-[(3-methylphenyl)methyl]purine-2,6-dione
CID 46060792
3-benzyl-7-butyl-1-[(3-fluoro-4-methoxyphenyl)methyl]purine-2,6-dione
CID 17410118
7-benzyl-1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-methylpurine-2,6-dione
CID 1272641
2-(3,7-dibenzyl-2,6-dioxopurin-1-yl)-N-(4-ethylphenyl)acetamide
CID 112773973

Frequently Asked Questions

What is the IUPAC name of 3,7-dibenzyl-1-[(3,4-dichlorophenyl)methyl]purine-2,6-dione?
The IUPAC name of 3,7-dibenzyl-1-[(3,4-dichlorophenyl)methyl]purine-2,6-dione (CID 3974517) is 3,7-dibenzyl-1-[(3,4-dichlorophenyl)methyl]purine-2,6-dione.
What is the SMILES notation for 3,7-dibenzyl-1-[(3,4-dichlorophenyl)methyl]purine-2,6-dione?
The canonical SMILES for 3,7-dibenzyl-1-[(3,4-dichlorophenyl)methyl]purine-2,6-dione is O=c1c2c(ncn2Cc2ccccc2)n(Cc2ccccc2)c(=O)n1Cc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 3,7-dibenzyl-1-[(3,4-dichlorophenyl)methyl]purine-2,6-dione?
The InChIKey is RGIIDYATMPTJBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20Cl2N4O2/c27-21-12-11-20(13-22(21)28)16-32-25(33)23-24(29-17-30(23)14-18-7-3-1-4-8-18)31(26(32)34)15-19-9-5-2-6-10-19/h1-13,17H,14-16H2.
What are the key properties of 3,7-dibenzyl-1-[(3,4-dichlorophenyl)methyl]purine-2,6-dione?
3,7-dibenzyl-1-[(3,4-dichlorophenyl)methyl]purine-2,6-dione has a molecular weight of 491.38 g/mol, XLogP of 4.81, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dibenzyl-1-[(3,4-dichlorophenyl)methyl]purine-2,6-dione is sourced from PubChem (CID 3974517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).