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

C24H24N4O3 — CID 42862766

IUPAC7-[(4-methylphenyl)methyl]-1-(oxolan-2-ylmethyl)-3-phenylpurine-2,6-dione
SMILESCc1ccc(Cn2cnc3c2c(=O)n(CC2CCCO2)c(=O)n3-c2ccccc2)cc1
InChIInChI=1S/C24H24N4O3/c1-17-9-11-18(12-10-17)14-26-16-25-22-21(26)23(29)27(15-20-8-5-13-31-20)24(30)28(22)19-6-3-2-4-7-19/h2-4,6-7,9-12,16,20H,5,8,13-15H2,1H3
InChIKeyVFPCJHSVWJQRDK-UHFFFAOYSA-N
MW416.48 g/mol
LogP2.88
Rot. Bonds5

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

7-[(4-methylphenyl)methyl]-1-(oxolan-2-ylmethyl)-3-phenylpurine-2,6-dione (PubChem CID 42862766) has the molecular formula C24H24N4O3 and a molecular weight of 416.48 g/mol. Its IUPAC name is 7-[(4-methylphenyl)methyl]-1-(oxolan-2-ylmethyl)-3-phenylpurine-2,6-dione.

Molecular Properties

Compound Name7-[(4-methylphenyl)methyl]-1-(oxolan-2-ylmethyl)-3-phenylpurine-2,6-dione
PubChem CID42862766
Molecular FormulaC24H24N4O3
Molecular Weight416.48 g/mol
Exact Mass416.18
IUPAC Name7-[(4-methylphenyl)methyl]-1-(oxolan-2-ylmethyl)-3-phenylpurine-2,6-dione
SMILESCc1ccc(Cn2cnc3c2c(=O)n(CC2CCCO2)c(=O)n3-c2ccccc2)cc1
InChIInChI=1S/C24H24N4O3/c1-17-9-11-18(12-10-17)14-26-16-25-22-21(26)23(29)27(15-20-8-5-13-31-20)24(30)28(22)19-6-3-2-4-7-19/h2-4,6-7,9-12,16,20H,5,8,13-15H2,1H3
InChIKeyVFPCJHSVWJQRDK-UHFFFAOYSA-N
XLogP2.88
TPSA71.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.48
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

7-[(3-methoxyphenyl)methyl]-1-(oxolan-2-ylmethyl)-3-phenylpurine-2,6-dione
CID 42862989
3-(4-chlorophenyl)-7-[(3,4-dichlorophenyl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]purine-2,6-dione
CID 92990814
3-(2,6-dimethylphenyl)-7-[(4-fluorophenyl)methyl]-1-(oxolan-2-ylmethyl)purine-2,6-dione
CID 46060691
7-[(3,4-dichlorophenyl)methyl]-3-(4-fluorophenyl)-1-[[(2S)-oxolan-2-yl]methyl]purine-2,6-dione
CID 92990808
3-(2-methylphenyl)-1-(oxolan-2-ylmethyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-dione
CID 46060808
3-(2-methylphenyl)-1-[[(2S)-oxolan-2-yl]methyl]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-dione
CID 92990312
3-(4-chlorophenyl)-7-[(3-chlorophenyl)methyl]-1-(oxolan-2-ylmethyl)purine-2,6-dione
CID 46061091
3-(2-methylphenyl)-7-[(4-nitrophenyl)methyl]-1-(oxolan-2-ylmethyl)purine-2,6-dione
CID 46061631
7-[(3-chlorophenyl)methyl]-3-(2,6-dimethylphenyl)-1-[[(2S)-oxolan-2-yl]methyl]purine-2,6-dione
CID 92990310
methyl 4-[[3-(2,6-dimethylphenyl)-2,6-dioxo-1-(oxolan-2-ylmethyl)purin-7-yl]methyl]benzoate
CID 46061876
3-(4-fluorophenyl)-1-(oxolan-2-ylmethyl)-7-[[3-(trifluoromethyl)phenyl]methyl]purine-2,6-dione
CID 46061811
3-(2-methylphenyl)-1-[[(2R)-oxolan-2-yl]methyl]-7-[[3-(trifluoromethyl)phenyl]methyl]purine-2,6-dione
CID 92990617

Frequently Asked Questions

What is the IUPAC name of 7-[(4-methylphenyl)methyl]-1-(oxolan-2-ylmethyl)-3-phenylpurine-2,6-dione?
The IUPAC name of 7-[(4-methylphenyl)methyl]-1-(oxolan-2-ylmethyl)-3-phenylpurine-2,6-dione (CID 42862766) is 7-[(4-methylphenyl)methyl]-1-(oxolan-2-ylmethyl)-3-phenylpurine-2,6-dione.
What is the SMILES notation for 7-[(4-methylphenyl)methyl]-1-(oxolan-2-ylmethyl)-3-phenylpurine-2,6-dione?
The canonical SMILES for 7-[(4-methylphenyl)methyl]-1-(oxolan-2-ylmethyl)-3-phenylpurine-2,6-dione is Cc1ccc(Cn2cnc3c2c(=O)n(CC2CCCO2)c(=O)n3-c2ccccc2)cc1.
What is the InChIKey of 7-[(4-methylphenyl)methyl]-1-(oxolan-2-ylmethyl)-3-phenylpurine-2,6-dione?
The InChIKey is VFPCJHSVWJQRDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O3/c1-17-9-11-18(12-10-17)14-26-16-25-22-21(26)23(29)27(15-20-8-5-13-31-20)24(30)28(22)19-6-3-2-4-7-19/h2-4,6-7,9-12,16,20H,5,8,13-15H2,1H3.
What are the key properties of 7-[(4-methylphenyl)methyl]-1-(oxolan-2-ylmethyl)-3-phenylpurine-2,6-dione?
7-[(4-methylphenyl)methyl]-1-(oxolan-2-ylmethyl)-3-phenylpurine-2,6-dione has a molecular weight of 416.48 g/mol, XLogP of 2.88, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-methylphenyl)methyl]-1-(oxolan-2-ylmethyl)-3-phenylpurine-2,6-dione is sourced from PubChem (CID 42862766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).