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

C23H24N4O2 — CID 46047312

IUPAC3-(2-methylphenyl)-7-[(2-methylphenyl)methyl]-1-propan-2-ylpurine-2,6-dione
SMILESCc1ccccc1Cn1cnc2c1c(=O)n(C(C)C)c(=O)n2-c1ccccc1C
InChIInChI=1S/C23H24N4O2/c1-15(2)26-22(28)20-21(27(23(26)29)19-12-8-6-10-17(19)4)24-14-25(20)13-18-11-7-5-9-16(18)3/h5-12,14-15H,13H2,1-4H3
InChIKeyKTNHPJLRSPDPMN-UHFFFAOYSA-N
MW388.47 g/mol
LogP3.59
Rot. Bonds4

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

3-(2-methylphenyl)-7-[(2-methylphenyl)methyl]-1-propan-2-ylpurine-2,6-dione (PubChem CID 46047312) has the molecular formula C23H24N4O2 and a molecular weight of 388.47 g/mol. Its IUPAC name is 3-(2-methylphenyl)-7-[(2-methylphenyl)methyl]-1-propan-2-ylpurine-2,6-dione.

Molecular Properties

Compound Name3-(2-methylphenyl)-7-[(2-methylphenyl)methyl]-1-propan-2-ylpurine-2,6-dione
PubChem CID46047312
Molecular FormulaC23H24N4O2
Molecular Weight388.47 g/mol
Exact Mass388.19
IUPAC Name3-(2-methylphenyl)-7-[(2-methylphenyl)methyl]-1-propan-2-ylpurine-2,6-dione
SMILESCc1ccccc1Cn1cnc2c1c(=O)n(C(C)C)c(=O)n2-c1ccccc1C
InChIInChI=1S/C23H24N4O2/c1-15(2)26-22(28)20-21(27(23(26)29)19-12-8-6-10-17(19)4)24-14-25(20)13-18-11-7-5-9-16(18)3/h5-12,14-15H,13H2,1-4H3
InChIKeyKTNHPJLRSPDPMN-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

Fenethylline
CID 19527
Fenethylline Hydrochloride
CID 102710
HC-030031
CID 1150897
7-Benzyl-1,3-dimethyl-8-piperazin-1-yl-3,7-dihydropurine-2,6-dione
CID 978607
8-Bromo-3-methyl-7-(1-phenylethyl)-3,7-dihydro-1H-purine-2,6-dione
CID 3093800
1-(2-Fluorobenzyl)-3-Butyl-8-(N-Acetyl-4-Aminobenzyl)-Xanthine
CID 447371
3-Benzyl-7-ethyl-3,7-dihydro-1H-purine-2,6-dione
CID 3681703
2-({8-[(3R)-3-Aminopiperidin-1-YL]-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-YL}methyl)benzonitrile
CID 6914643
1-Benzyl-1H-1,3,4b,9-tetraaza-fluorene-2,4-dione
CID 21604934
1-benzyl-3-(3-fluorophenyl)-7H-purine-2,6-dione
CID 2822876
Stk237441
CID 2785128
L-97-1
CID 11627742

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylphenyl)-7-[(2-methylphenyl)methyl]-1-propan-2-ylpurine-2,6-dione?
The IUPAC name of 3-(2-methylphenyl)-7-[(2-methylphenyl)methyl]-1-propan-2-ylpurine-2,6-dione (CID 46047312) is 3-(2-methylphenyl)-7-[(2-methylphenyl)methyl]-1-propan-2-ylpurine-2,6-dione.
What is the SMILES notation for 3-(2-methylphenyl)-7-[(2-methylphenyl)methyl]-1-propan-2-ylpurine-2,6-dione?
The canonical SMILES for 3-(2-methylphenyl)-7-[(2-methylphenyl)methyl]-1-propan-2-ylpurine-2,6-dione is Cc1ccccc1Cn1cnc2c1c(=O)n(C(C)C)c(=O)n2-c1ccccc1C.
What is the InChIKey of 3-(2-methylphenyl)-7-[(2-methylphenyl)methyl]-1-propan-2-ylpurine-2,6-dione?
The InChIKey is KTNHPJLRSPDPMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O2/c1-15(2)26-22(28)20-21(27(23(26)29)19-12-8-6-10-17(19)4)24-14-25(20)13-18-11-7-5-9-16(18)3/h5-12,14-15H,13H2,1-4H3.
What are the key properties of 3-(2-methylphenyl)-7-[(2-methylphenyl)methyl]-1-propan-2-ylpurine-2,6-dione?
3-(2-methylphenyl)-7-[(2-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-(2-methylphenyl)-7-[(2-methylphenyl)methyl]-1-propan-2-ylpurine-2,6-dione is sourced from PubChem (CID 46047312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).