7-[(3-chlorophenyl)methyl]-3-(2,6-dimethylphenyl)-1-[[(2S)-oxolan-2-yl]methyl]purine-2,6-dione

C25H25ClN4O3 — CID 92990310

IUPAC7-[(3-chlorophenyl)methyl]-3-(2,6-dimethylphenyl)-1-[[(2S)-oxolan-2-yl]methyl]purine-2,6-dione
SMILESCc1cccc(C)c1-n1c(=O)n(C[C@@H]2CCCO2)c(=O)c2c1ncn2Cc1cccc(Cl)c1
InChIInChI=1S/C25H25ClN4O3/c1-16-6-3-7-17(2)21(16)30-23-22(24(31)29(25(30)32)14-20-10-5-11-33-20)28(15-27-23)13-18-8-4-9-19(26)12-18/h3-4,6-9,12,15,20H,5,10-11,13-14H2,1-2H3/t20-/m0/s1
InChIKeyLQEOFISAEAMJFZ-FQEVSTJZSA-N
MW464.95 g/mol
LogP3.85
Rot. Bonds5

About 7-[(3-chlorophenyl)methyl]-3-(2,6-dimethylphenyl)-1-[[(2S)-oxolan-2-yl]methyl]purine-2,6-dione

7-[(3-chlorophenyl)methyl]-3-(2,6-dimethylphenyl)-1-[[(2S)-oxolan-2-yl]methyl]purine-2,6-dione (PubChem CID 92990310) has the molecular formula C25H25ClN4O3 and a molecular weight of 464.95 g/mol. Its IUPAC name is 7-[(3-chlorophenyl)methyl]-3-(2,6-dimethylphenyl)-1-[[(2S)-oxolan-2-yl]methyl]purine-2,6-dione.

Molecular Properties

Compound Name7-[(3-chlorophenyl)methyl]-3-(2,6-dimethylphenyl)-1-[[(2S)-oxolan-2-yl]methyl]purine-2,6-dione
PubChem CID92990310
Molecular FormulaC25H25ClN4O3
Molecular Weight464.95 g/mol
Exact Mass464.16
IUPAC Name7-[(3-chlorophenyl)methyl]-3-(2,6-dimethylphenyl)-1-[[(2S)-oxolan-2-yl]methyl]purine-2,6-dione
SMILESCc1cccc(C)c1-n1c(=O)n(C[C@@H]2CCCO2)c(=O)c2c1ncn2Cc1cccc(Cl)c1
InChIInChI=1S/C25H25ClN4O3/c1-16-6-3-7-17(2)21(16)30-23-22(24(31)29(25(30)32)14-20-10-5-11-33-20)28(15-27-23)13-18-8-4-9-19(26)12-18/h3-4,6-9,12,15,20H,5,10-11,13-14H2,1-2H3/t20-/m0/s1
InChIKeyLQEOFISAEAMJFZ-FQEVSTJZSA-N
XLogP3.85
TPSA71.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.95
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 7-[(3-chlorophenyl)methyl]-3-(2,6-dimethylphenyl)-1-[[(2S)-oxolan-2-yl]methyl]purine-2,6-dione with MolForge

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Related Compounds

3-(4-chlorophenyl)-7-[(3-chlorophenyl)methyl]-1-(oxolan-2-ylmethyl)purine-2,6-dione
CID 46061091
3-(2,6-dimethylphenyl)-7-[(4-fluorophenyl)methyl]-1-(oxolan-2-ylmethyl)purine-2,6-dione
CID 46060691
methyl 4-[[3-(2,6-dimethylphenyl)-2,6-dioxo-1-(oxolan-2-ylmethyl)purin-7-yl]methyl]benzoate
CID 46061876
2-[[3-(2,6-dimethylphenyl)-2,6-dioxo-1-(oxolan-2-ylmethyl)purin-7-yl]methyl]benzonitrile
CID 46061878
3-(2,6-dimethylphenyl)-7-[(2-methoxyphenyl)methyl]-1-(oxolan-2-ylmethyl)purine-2,6-dione
CID 46062278
3-(2-methylphenyl)-1-[[(2R)-oxolan-2-yl]methyl]-7-[[3-(trifluoromethyl)phenyl]methyl]purine-2,6-dione
CID 92990617
3-(4-chlorophenyl)-7-[(3,4-dichlorophenyl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]purine-2,6-dione
CID 92990814
3-(2-methylphenyl)-7-[(3-nitrophenyl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]purine-2,6-dione
CID 92990612
7-[(4-methylphenyl)methyl]-1-(oxolan-2-ylmethyl)-3-phenylpurine-2,6-dione
CID 42862766
7-[(3-methoxyphenyl)methyl]-1-(oxolan-2-ylmethyl)-3-phenylpurine-2,6-dione
CID 42862989
7-[(3,4-dichlorophenyl)methyl]-3-(4-fluorophenyl)-1-[[(2S)-oxolan-2-yl]methyl]purine-2,6-dione
CID 92990808
3-(2-methylphenyl)-1-[[(2S)-oxolan-2-yl]methyl]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-dione
CID 92990312

Frequently Asked Questions

What is the IUPAC name of 7-[(3-chlorophenyl)methyl]-3-(2,6-dimethylphenyl)-1-[[(2S)-oxolan-2-yl]methyl]purine-2,6-dione?
The IUPAC name of 7-[(3-chlorophenyl)methyl]-3-(2,6-dimethylphenyl)-1-[[(2S)-oxolan-2-yl]methyl]purine-2,6-dione (CID 92990310) is 7-[(3-chlorophenyl)methyl]-3-(2,6-dimethylphenyl)-1-[[(2S)-oxolan-2-yl]methyl]purine-2,6-dione.
What is the SMILES notation for 7-[(3-chlorophenyl)methyl]-3-(2,6-dimethylphenyl)-1-[[(2S)-oxolan-2-yl]methyl]purine-2,6-dione?
The canonical SMILES for 7-[(3-chlorophenyl)methyl]-3-(2,6-dimethylphenyl)-1-[[(2S)-oxolan-2-yl]methyl]purine-2,6-dione is Cc1cccc(C)c1-n1c(=O)n(C[C@@H]2CCCO2)c(=O)c2c1ncn2Cc1cccc(Cl)c1.
What is the InChIKey of 7-[(3-chlorophenyl)methyl]-3-(2,6-dimethylphenyl)-1-[[(2S)-oxolan-2-yl]methyl]purine-2,6-dione?
The InChIKey is LQEOFISAEAMJFZ-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H25ClN4O3/c1-16-6-3-7-17(2)21(16)30-23-22(24(31)29(25(30)32)14-20-10-5-11-33-20)28(15-27-23)13-18-8-4-9-19(26)12-18/h3-4,6-9,12,15,20H,5,10-11,13-14H2,1-2H3/t20-/m0/s1.
What are the key properties of 7-[(3-chlorophenyl)methyl]-3-(2,6-dimethylphenyl)-1-[[(2S)-oxolan-2-yl]methyl]purine-2,6-dione?
7-[(3-chlorophenyl)methyl]-3-(2,6-dimethylphenyl)-1-[[(2S)-oxolan-2-yl]methyl]purine-2,6-dione has a molecular weight of 464.95 g/mol, XLogP of 3.85, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3-chlorophenyl)methyl]-3-(2,6-dimethylphenyl)-1-[[(2S)-oxolan-2-yl]methyl]purine-2,6-dione is sourced from PubChem (CID 92990310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).