7-[(2-methoxyphenyl)methyl]-3-(2-methylphenyl)-1-propan-2-ylpurine-2,6-dione

C23H24N4O3 — CID 46047317

IUPAC7-[(2-methoxyphenyl)methyl]-3-(2-methylphenyl)-1-propan-2-ylpurine-2,6-dione
SMILESCOc1ccccc1Cn1cnc2c1c(=O)n(C(C)C)c(=O)n2-c1ccccc1C
InChIInChI=1S/C23H24N4O3/c1-15(2)26-22(28)20-21(27(23(26)29)18-11-7-5-9-16(18)3)24-14-25(20)13-17-10-6-8-12-19(17)30-4/h5-12,14-15H,13H2,1-4H3
InChIKeyKKQQETRDBXFFBT-UHFFFAOYSA-N
MW404.47 g/mol
LogP3.30
Rot. Bonds5

About 7-[(2-methoxyphenyl)methyl]-3-(2-methylphenyl)-1-propan-2-ylpurine-2,6-dione

7-[(2-methoxyphenyl)methyl]-3-(2-methylphenyl)-1-propan-2-ylpurine-2,6-dione (PubChem CID 46047317) has the molecular formula C23H24N4O3 and a molecular weight of 404.47 g/mol. Its IUPAC name is 7-[(2-methoxyphenyl)methyl]-3-(2-methylphenyl)-1-propan-2-ylpurine-2,6-dione.

Molecular Properties

Compound Name7-[(2-methoxyphenyl)methyl]-3-(2-methylphenyl)-1-propan-2-ylpurine-2,6-dione
PubChem CID46047317
Molecular FormulaC23H24N4O3
Molecular Weight404.47 g/mol
Exact Mass404.18
IUPAC Name7-[(2-methoxyphenyl)methyl]-3-(2-methylphenyl)-1-propan-2-ylpurine-2,6-dione
SMILESCOc1ccccc1Cn1cnc2c1c(=O)n(C(C)C)c(=O)n2-c1ccccc1C
InChIInChI=1S/C23H24N4O3/c1-15(2)26-22(28)20-21(27(23(26)29)18-11-7-5-9-16(18)3)24-14-25(20)13-17-10-6-8-12-19(17)30-4/h5-12,14-15H,13H2,1-4H3
InChIKeyKKQQETRDBXFFBT-UHFFFAOYSA-N
XLogP3.30
TPSA71.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-(2-methylphenyl)-7-[(2-methylphenyl)methyl]-1-propan-2-ylpurine-2,6-dione
CID 46047312
1-(2-methoxyethyl)-7-[(2-methoxyphenyl)methyl]-3-(2-methylphenyl)purine-2,6-dione
CID 46163831
1-(2-methoxyethyl)-3-(2-methylphenyl)-7-[(2-methylphenyl)methyl]purine-2,6-dione
CID 46061226
3-(2-methoxyphenyl)-7-[(3-nitrophenyl)methyl]-1-propan-2-ylpurine-2,6-dione
CID 42853027
7-[(2-chlorophenyl)methyl]-1-ethyl-3-(2-methoxyphenyl)purine-2,6-dione
CID 46061745
2-[[3-(2-methoxyphenyl)-1-(3-methylbutyl)-2,6-dioxopurin-7-yl]methyl]benzonitrile
CID 46062012
3-(2,6-dimethylphenyl)-7-[(2-methoxyphenyl)methyl]-1-(oxolan-2-ylmethyl)purine-2,6-dione
CID 46062278
7-[(2-chlorophenyl)methyl]-1-(2-methoxyethyl)-3-(2-methoxyphenyl)purine-2,6-dione
CID 46061736
7-[(2-chlorophenyl)methyl]-1-cyclopentyl-3-(2-methoxyphenyl)purine-2,6-dione
CID 46061753
1-benzyl-7-ethyl-3-(2-methylphenyl)purine-2,6-dione
CID 83289313
1-cyclopropyl-7-[(2-methoxyphenyl)methyl]-3-(3-methylphenyl)purine-2,6-dione
CID 42863288
1-cyclopropyl-3-(4-fluorophenyl)-7-[(2-methoxyphenyl)methyl]purine-2,6-dione
CID 46062341

Frequently Asked Questions

What is the IUPAC name of 7-[(2-methoxyphenyl)methyl]-3-(2-methylphenyl)-1-propan-2-ylpurine-2,6-dione?
The IUPAC name of 7-[(2-methoxyphenyl)methyl]-3-(2-methylphenyl)-1-propan-2-ylpurine-2,6-dione (CID 46047317) is 7-[(2-methoxyphenyl)methyl]-3-(2-methylphenyl)-1-propan-2-ylpurine-2,6-dione.
What is the SMILES notation for 7-[(2-methoxyphenyl)methyl]-3-(2-methylphenyl)-1-propan-2-ylpurine-2,6-dione?
The canonical SMILES for 7-[(2-methoxyphenyl)methyl]-3-(2-methylphenyl)-1-propan-2-ylpurine-2,6-dione is COc1ccccc1Cn1cnc2c1c(=O)n(C(C)C)c(=O)n2-c1ccccc1C.
What is the InChIKey of 7-[(2-methoxyphenyl)methyl]-3-(2-methylphenyl)-1-propan-2-ylpurine-2,6-dione?
The InChIKey is KKQQETRDBXFFBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O3/c1-15(2)26-22(28)20-21(27(23(26)29)18-11-7-5-9-16(18)3)24-14-25(20)13-17-10-6-8-12-19(17)30-4/h5-12,14-15H,13H2,1-4H3.
What are the key properties of 7-[(2-methoxyphenyl)methyl]-3-(2-methylphenyl)-1-propan-2-ylpurine-2,6-dione?
7-[(2-methoxyphenyl)methyl]-3-(2-methylphenyl)-1-propan-2-ylpurine-2,6-dione has a molecular weight of 404.47 g/mol, XLogP of 3.30, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2-methoxyphenyl)methyl]-3-(2-methylphenyl)-1-propan-2-ylpurine-2,6-dione is sourced from PubChem (CID 46047317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).