3-methyl-7-[(4-methylphenyl)methyl]-8-piperazin-1-ylpurine-2,6-dione

C18H22N6O2 — CID 1124821

IUPAC3-methyl-7-[(4-methylphenyl)methyl]-8-piperazin-1-ylpurine-2,6-dione
SMILESCc1ccc(Cn2c(N3CCNCC3)nc3c2c(=O)[nH]c(=O)n3C)cc1
InChIInChI=1S/C18H22N6O2/c1-12-3-5-13(6-4-12)11-24-14-15(22(2)18(26)21-16(14)25)20-17(24)23-9-7-19-8-10-23/h3-6,19H,7-11H2,1-2H3,(H,21,25,26)
InChIKeyXFJCVDAIIPQXKB-UHFFFAOYSA-N
MW354.41 g/mol
LogP0.19
Rot. Bonds3

About 3-methyl-7-[(4-methylphenyl)methyl]-8-piperazin-1-ylpurine-2,6-dione

3-methyl-7-[(4-methylphenyl)methyl]-8-piperazin-1-ylpurine-2,6-dione (PubChem CID 1124821) has the molecular formula C18H22N6O2 and a molecular weight of 354.41 g/mol. Its IUPAC name is 3-methyl-7-[(4-methylphenyl)methyl]-8-piperazin-1-ylpurine-2,6-dione.

Molecular Properties

Compound Name3-methyl-7-[(4-methylphenyl)methyl]-8-piperazin-1-ylpurine-2,6-dione
PubChem CID1124821
Molecular FormulaC18H22N6O2
Molecular Weight354.41 g/mol
Exact Mass354.18
IUPAC Name3-methyl-7-[(4-methylphenyl)methyl]-8-piperazin-1-ylpurine-2,6-dione
SMILESCc1ccc(Cn2c(N3CCNCC3)nc3c2c(=O)[nH]c(=O)n3C)cc1
InChIInChI=1S/C18H22N6O2/c1-12-3-5-13(6-4-12)11-24-14-15(22(2)18(26)21-16(14)25)20-17(24)23-9-7-19-8-10-23/h3-6,19H,7-11H2,1-2H3,(H,21,25,26)
InChIKeyXFJCVDAIIPQXKB-UHFFFAOYSA-N
XLogP0.19
TPSA87.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 50.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

Bamifylline
CID 16229
Fenethylline
CID 19527
Fenethylline Hydrochloride
CID 102710
8-Phenyltheophylline
CID 1922
HC-030031
CID 1150897
Etc-159
CID 86280523
1H-Purine-2,6-dione, 7-(2-(ethyl(2-hydroxyethyl)amino)ethyl)-3,7-dihydro-1,3-dimethyl-8-(phenylmethyl)-, hydrochloride (1:1)
CID 68549
8-Benzyl-3,7-dihydro-1,3-dimethyl-1H-purine-2,6-dione
CID 73001
3,9-Dihydro-8-phenyl-1,3-dipropyl-1H-purine-2,6-dione
CID 128784
7-Benzyl-1,3-dimethyl-8-piperazin-1-yl-3,7-dihydropurine-2,6-dione
CID 978607
1,3-Diethyl-8-phenylxanthine
CID 1328
BW A1433
CID 6439089

Frequently Asked Questions

What is the IUPAC name of 3-methyl-7-[(4-methylphenyl)methyl]-8-piperazin-1-ylpurine-2,6-dione?
The IUPAC name of 3-methyl-7-[(4-methylphenyl)methyl]-8-piperazin-1-ylpurine-2,6-dione (CID 1124821) is 3-methyl-7-[(4-methylphenyl)methyl]-8-piperazin-1-ylpurine-2,6-dione.
What is the SMILES notation for 3-methyl-7-[(4-methylphenyl)methyl]-8-piperazin-1-ylpurine-2,6-dione?
The canonical SMILES for 3-methyl-7-[(4-methylphenyl)methyl]-8-piperazin-1-ylpurine-2,6-dione is Cc1ccc(Cn2c(N3CCNCC3)nc3c2c(=O)[nH]c(=O)n3C)cc1.
What is the InChIKey of 3-methyl-7-[(4-methylphenyl)methyl]-8-piperazin-1-ylpurine-2,6-dione?
The InChIKey is XFJCVDAIIPQXKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6O2/c1-12-3-5-13(6-4-12)11-24-14-15(22(2)18(26)21-16(14)25)20-17(24)23-9-7-19-8-10-23/h3-6,19H,7-11H2,1-2H3,(H,21,25,26).
What are the key properties of 3-methyl-7-[(4-methylphenyl)methyl]-8-piperazin-1-ylpurine-2,6-dione?
3-methyl-7-[(4-methylphenyl)methyl]-8-piperazin-1-ylpurine-2,6-dione has a molecular weight of 354.41 g/mol, XLogP of 0.19, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-7-[(4-methylphenyl)methyl]-8-piperazin-1-ylpurine-2,6-dione is sourced from PubChem (CID 1124821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).