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

C23H20Cl2N4O3 — CID 46061091

IUPAC3-(4-chlorophenyl)-7-[(3-chlorophenyl)methyl]-1-(oxolan-2-ylmethyl)purine-2,6-dione
SMILESO=c1c2c(ncn2Cc2cccc(Cl)c2)n(-c2ccc(Cl)cc2)c(=O)n1CC1CCCO1
InChIInChI=1S/C23H20Cl2N4O3/c24-16-6-8-18(9-7-16)29-21-20(22(30)28(23(29)31)13-19-5-2-10-32-19)27(14-26-21)12-15-3-1-4-17(25)11-15/h1,3-4,6-9,11,14,19H,2,5,10,12-13H2
InChIKeyPGOLOZPWNBBGJQ-UHFFFAOYSA-N
MW471.34 g/mol
LogP3.88
Rot. Bonds5

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

3-(4-chlorophenyl)-7-[(3-chlorophenyl)methyl]-1-(oxolan-2-ylmethyl)purine-2,6-dione (PubChem CID 46061091) has the molecular formula C23H20Cl2N4O3 and a molecular weight of 471.34 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-7-[(3-chlorophenyl)methyl]-1-(oxolan-2-ylmethyl)purine-2,6-dione.

Molecular Properties

Compound Name3-(4-chlorophenyl)-7-[(3-chlorophenyl)methyl]-1-(oxolan-2-ylmethyl)purine-2,6-dione
PubChem CID46061091
Molecular FormulaC23H20Cl2N4O3
Molecular Weight471.34 g/mol
Exact Mass470.09
IUPAC Name3-(4-chlorophenyl)-7-[(3-chlorophenyl)methyl]-1-(oxolan-2-ylmethyl)purine-2,6-dione
SMILESO=c1c2c(ncn2Cc2cccc(Cl)c2)n(-c2ccc(Cl)cc2)c(=O)n1CC1CCCO1
InChIInChI=1S/C23H20Cl2N4O3/c24-16-6-8-18(9-7-16)29-21-20(22(30)28(23(29)31)13-19-5-2-10-32-19)27(14-26-21)12-15-3-1-4-17(25)11-15/h1,3-4,6-9,11,14,19H,2,5,10,12-13H2
InChIKeyPGOLOZPWNBBGJQ-UHFFFAOYSA-N
XLogP3.88
TPSA71.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.34
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-(4-chlorophenyl)-7-[(3,4-dichlorophenyl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]purine-2,6-dione
CID 92990814
7-[(3-chlorophenyl)methyl]-3-(2,6-dimethylphenyl)-1-[[(2S)-oxolan-2-yl]methyl]purine-2,6-dione
CID 92990310
7-[(3,4-dichlorophenyl)methyl]-3-(4-fluorophenyl)-1-[[(2S)-oxolan-2-yl]methyl]purine-2,6-dione
CID 92990808
3-(4-fluorophenyl)-1-(oxolan-2-ylmethyl)-7-[[3-(trifluoromethyl)phenyl]methyl]purine-2,6-dione
CID 46061811
7-[(3-methoxyphenyl)methyl]-1-(oxolan-2-ylmethyl)-3-phenylpurine-2,6-dione
CID 42862989
7-[(4-methylphenyl)methyl]-1-(oxolan-2-ylmethyl)-3-phenylpurine-2,6-dione
CID 42862766
3-(2,6-dimethylphenyl)-7-[(4-fluorophenyl)methyl]-1-(oxolan-2-ylmethyl)purine-2,6-dione
CID 46060691
methyl 2-[[3-(4-chlorophenyl)-2,6-dioxo-1-[[(2S)-oxolan-2-yl]methyl]purin-7-yl]methyl]-1,3-oxazole-4-carboxylate
CID 92990815
3-(2-methylphenyl)-1-[[(2R)-oxolan-2-yl]methyl]-7-[[3-(trifluoromethyl)phenyl]methyl]purine-2,6-dione
CID 92990617
3-(2-methylphenyl)-7-[(3-nitrophenyl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]purine-2,6-dione
CID 92990612
1-benzyl-3-(4-chlorophenyl)-7-[(3-methylphenyl)methyl]purine-2,6-dione
CID 42862810
7-[(3-chlorophenyl)methyl]-3-(4-methylphenyl)-1-(2-methylpropyl)purine-2,6-dione
CID 46047516

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-7-[(3-chlorophenyl)methyl]-1-(oxolan-2-ylmethyl)purine-2,6-dione?
The IUPAC name of 3-(4-chlorophenyl)-7-[(3-chlorophenyl)methyl]-1-(oxolan-2-ylmethyl)purine-2,6-dione (CID 46061091) is 3-(4-chlorophenyl)-7-[(3-chlorophenyl)methyl]-1-(oxolan-2-ylmethyl)purine-2,6-dione.
What is the SMILES notation for 3-(4-chlorophenyl)-7-[(3-chlorophenyl)methyl]-1-(oxolan-2-ylmethyl)purine-2,6-dione?
The canonical SMILES for 3-(4-chlorophenyl)-7-[(3-chlorophenyl)methyl]-1-(oxolan-2-ylmethyl)purine-2,6-dione is O=c1c2c(ncn2Cc2cccc(Cl)c2)n(-c2ccc(Cl)cc2)c(=O)n1CC1CCCO1.
What is the InChIKey of 3-(4-chlorophenyl)-7-[(3-chlorophenyl)methyl]-1-(oxolan-2-ylmethyl)purine-2,6-dione?
The InChIKey is PGOLOZPWNBBGJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20Cl2N4O3/c24-16-6-8-18(9-7-16)29-21-20(22(30)28(23(29)31)13-19-5-2-10-32-19)27(14-26-21)12-15-3-1-4-17(25)11-15/h1,3-4,6-9,11,14,19H,2,5,10,12-13H2.
What are the key properties of 3-(4-chlorophenyl)-7-[(3-chlorophenyl)methyl]-1-(oxolan-2-ylmethyl)purine-2,6-dione?
3-(4-chlorophenyl)-7-[(3-chlorophenyl)methyl]-1-(oxolan-2-ylmethyl)purine-2,6-dione has a molecular weight of 471.34 g/mol, XLogP of 3.88, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-7-[(3-chlorophenyl)methyl]-1-(oxolan-2-ylmethyl)purine-2,6-dione is sourced from PubChem (CID 46061091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).