3-(4-methylphenyl)-7-[(3-methylphenyl)methyl]-1-propan-2-ylpurine-2,6-dione

C23H24N4O2 — CID 42853153

IUPAC3-(4-methylphenyl)-7-[(3-methylphenyl)methyl]-1-propan-2-ylpurine-2,6-dione
SMILESCc1ccc(-n2c(=O)n(C(C)C)c(=O)c3c2ncn3Cc2cccc(C)c2)cc1
InChIInChI=1S/C23H24N4O2/c1-15(2)26-22(28)20-21(27(23(26)29)19-10-8-16(3)9-11-19)24-14-25(20)13-18-7-5-6-17(4)12-18/h5-12,14-15H,13H2,1-4H3
InChIKeyDCMKPDZUDZFROR-UHFFFAOYSA-N
MW388.47 g/mol
LogP3.59
Rot. Bonds4

About 3-(4-methylphenyl)-7-[(3-methylphenyl)methyl]-1-propan-2-ylpurine-2,6-dione

3-(4-methylphenyl)-7-[(3-methylphenyl)methyl]-1-propan-2-ylpurine-2,6-dione (PubChem CID 42853153) has the molecular formula C23H24N4O2 and a molecular weight of 388.47 g/mol. Its IUPAC name is 3-(4-methylphenyl)-7-[(3-methylphenyl)methyl]-1-propan-2-ylpurine-2,6-dione.

Molecular Properties

Compound Name3-(4-methylphenyl)-7-[(3-methylphenyl)methyl]-1-propan-2-ylpurine-2,6-dione
PubChem CID42853153
Molecular FormulaC23H24N4O2
Molecular Weight388.47 g/mol
Exact Mass388.19
IUPAC Name3-(4-methylphenyl)-7-[(3-methylphenyl)methyl]-1-propan-2-ylpurine-2,6-dione
SMILESCc1ccc(-n2c(=O)n(C(C)C)c(=O)c3c2ncn3Cc2cccc(C)c2)cc1
InChIInChI=1S/C23H24N4O2/c1-15(2)26-22(28)20-21(27(23(26)29)19-10-8-16(3)9-11-19)24-14-25(20)13-18-7-5-6-17(4)12-18/h5-12,14-15H,13H2,1-4H3
InChIKeyDCMKPDZUDZFROR-UHFFFAOYSA-N
XLogP3.59
TPSA61.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.47
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(3-methylbutyl)-3-(4-methylphenyl)-7-[(3-methylphenyl)methyl]purine-2,6-dione
CID 46047505
1-benzyl-3-(4-chlorophenyl)-7-[(3-methylphenyl)methyl]purine-2,6-dione
CID 42862810
3-(4-chlorophenyl)-7-[(3-methylphenyl)methyl]-1-(2-methylpropyl)purine-2,6-dione
CID 46047304
1-ethyl-7-[(3-methylphenyl)methyl]-3-phenylpurine-2,6-dione
CID 46047354
1-cyclopropyl-7-[(3-methylphenyl)methyl]-3-(4-propan-2-ylphenyl)purine-2,6-dione
CID 46060716
7-[(3-fluorophenyl)methyl]-3-(4-methylphenyl)-1-(2-methylpropyl)purine-2,6-dione
CID 46047518
7-[(3-chlorophenyl)methyl]-3-(4-methylphenyl)-1-(2-methylpropyl)purine-2,6-dione
CID 46047516
7-[(3,4-dichlorophenyl)methyl]-3-(4-fluorophenyl)-1-propan-2-ylpurine-2,6-dione
CID 83280401
1-cyclopropyl-3-(3-methylphenyl)-7-[(3-methylphenyl)methyl]purine-2,6-dione
CID 46060926
3-(3-methoxyphenyl)-7-[(3-methylphenyl)methyl]-1-(2-methylpropyl)purine-2,6-dione
CID 46047704
3-(3-chlorophenyl)-1-(3-methylbutyl)-7-[(3-methylphenyl)methyl]purine-2,6-dione
CID 46047446
3-(3,4-difluorophenyl)-7-[(2,6-difluorophenyl)methyl]-1-propan-2-ylpurine-2,6-dione
CID 42853210

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)-7-[(3-methylphenyl)methyl]-1-propan-2-ylpurine-2,6-dione?
The IUPAC name of 3-(4-methylphenyl)-7-[(3-methylphenyl)methyl]-1-propan-2-ylpurine-2,6-dione (CID 42853153) is 3-(4-methylphenyl)-7-[(3-methylphenyl)methyl]-1-propan-2-ylpurine-2,6-dione.
What is the SMILES notation for 3-(4-methylphenyl)-7-[(3-methylphenyl)methyl]-1-propan-2-ylpurine-2,6-dione?
The canonical SMILES for 3-(4-methylphenyl)-7-[(3-methylphenyl)methyl]-1-propan-2-ylpurine-2,6-dione is Cc1ccc(-n2c(=O)n(C(C)C)c(=O)c3c2ncn3Cc2cccc(C)c2)cc1.
What is the InChIKey of 3-(4-methylphenyl)-7-[(3-methylphenyl)methyl]-1-propan-2-ylpurine-2,6-dione?
The InChIKey is DCMKPDZUDZFROR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O2/c1-15(2)26-22(28)20-21(27(23(26)29)19-10-8-16(3)9-11-19)24-14-25(20)13-18-7-5-6-17(4)12-18/h5-12,14-15H,13H2,1-4H3.
What are the key properties of 3-(4-methylphenyl)-7-[(3-methylphenyl)methyl]-1-propan-2-ylpurine-2,6-dione?
3-(4-methylphenyl)-7-[(3-methylphenyl)methyl]-1-propan-2-ylpurine-2,6-dione has a molecular weight of 388.47 g/mol, XLogP of 3.59, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)-7-[(3-methylphenyl)methyl]-1-propan-2-ylpurine-2,6-dione is sourced from PubChem (CID 42853153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).