8-(4-benzylpiperazin-1-yl)-7-(2-hydroxyethyl)-3-methylpurine-2,6-dione

C19H24N6O3 — CID 3161983

IUPAC8-(4-benzylpiperazin-1-yl)-7-(2-hydroxyethyl)-3-methylpurine-2,6-dione
SMILESCn1c(=O)[nH]c(=O)c2c1nc(N1CCN(Cc3ccccc3)CC1)n2CCO
InChIInChI=1S/C19H24N6O3/c1-22-16-15(17(27)21-19(22)28)25(11-12-26)18(20-16)24-9-7-23(8-10-24)13-14-5-3-2-4-6-14/h2-6,26H,7-13H2,1H3,(H,21,27,28)
InChIKeyCKUNELWUCYCSRP-UHFFFAOYSA-N
MW384.44 g/mol
LogP-0.26
Rot. Bonds5

About 8-(4-benzylpiperazin-1-yl)-7-(2-hydroxyethyl)-3-methylpurine-2,6-dione

8-(4-benzylpiperazin-1-yl)-7-(2-hydroxyethyl)-3-methylpurine-2,6-dione (PubChem CID 3161983) has the molecular formula C19H24N6O3 and a molecular weight of 384.44 g/mol. Its IUPAC name is 8-(4-benzylpiperazin-1-yl)-7-(2-hydroxyethyl)-3-methylpurine-2,6-dione.

Molecular Properties

Compound Name8-(4-benzylpiperazin-1-yl)-7-(2-hydroxyethyl)-3-methylpurine-2,6-dione
PubChem CID3161983
Molecular FormulaC19H24N6O3
Molecular Weight384.44 g/mol
Exact Mass384.19
IUPAC Name8-(4-benzylpiperazin-1-yl)-7-(2-hydroxyethyl)-3-methylpurine-2,6-dione
SMILESCn1c(=O)[nH]c(=O)c2c1nc(N1CCN(Cc3ccccc3)CC1)n2CCO
InChIInChI=1S/C19H24N6O3/c1-22-16-15(17(27)21-19(22)28)25(11-12-26)18(20-16)24-9-7-23(8-10-24)13-14-5-3-2-4-6-14/h2-6,26H,7-13H2,1H3,(H,21,27,28)
InChIKeyCKUNELWUCYCSRP-UHFFFAOYSA-N
XLogP-0.26
TPSA99.39 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.44
LogP ≤ 5-0.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

3-methyl-7-(2-phenylethyl)-8-[4-(2-phenylethyl)piperazin-1-yl]purine-2,6-dione
CID 16810675
8-(4-benzylpiperazin-1-yl)-3-methyl-7-(3-pyrimidin-2-ylsulfanylpropyl)purine-2,6-dione
CID 4283087
7-benzyl-3-methyl-8-piperidin-1-ylpurine-2,6-dione
CID 679995
8-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-methyl-7-propylpurine-2,6-dione
CID 6485071
3-methyl-8-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-7-(2-phenylethyl)purine-2,6-dione
CID 16803141
7-[(4-fluorophenyl)methyl]-3-methyl-8-[4-(2-phenylethyl)piperazin-1-yl]purine-2,6-dione
CID 44898695
8-(4-benzylpiperazin-1-yl)-3-methyl-7-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]purine-2,6-dione
CID 4534634
7-benzyl-3-methyl-8-(4-methylpiperidin-1-yl)purine-2,6-dione
CID 1089313
7-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-8-(4-benzylpiperazin-1-yl)-3-methylpurine-2,6-dione
CID 3592938
7-benzyl-3-methyl-8-(4-methylpiperazin-4-ium-1-yl)purine-2,6-dione
CID 6958477
7-ethyl-3-methyl-8-[4-[(3-methylphenyl)methyl]piperazin-1-yl]purine-2,6-dione
CID 3164271
methyl 2-[4-[3-methyl-2,6-dioxo-7-(2-phenylethyl)purin-8-yl]piperazin-1-yl]acetate
CID 4975890

Frequently Asked Questions

What is the IUPAC name of 8-(4-benzylpiperazin-1-yl)-7-(2-hydroxyethyl)-3-methylpurine-2,6-dione?
The IUPAC name of 8-(4-benzylpiperazin-1-yl)-7-(2-hydroxyethyl)-3-methylpurine-2,6-dione (CID 3161983) is 8-(4-benzylpiperazin-1-yl)-7-(2-hydroxyethyl)-3-methylpurine-2,6-dione.
What is the SMILES notation for 8-(4-benzylpiperazin-1-yl)-7-(2-hydroxyethyl)-3-methylpurine-2,6-dione?
The canonical SMILES for 8-(4-benzylpiperazin-1-yl)-7-(2-hydroxyethyl)-3-methylpurine-2,6-dione is Cn1c(=O)[nH]c(=O)c2c1nc(N1CCN(Cc3ccccc3)CC1)n2CCO.
What is the InChIKey of 8-(4-benzylpiperazin-1-yl)-7-(2-hydroxyethyl)-3-methylpurine-2,6-dione?
The InChIKey is CKUNELWUCYCSRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N6O3/c1-22-16-15(17(27)21-19(22)28)25(11-12-26)18(20-16)24-9-7-23(8-10-24)13-14-5-3-2-4-6-14/h2-6,26H,7-13H2,1H3,(H,21,27,28).
What are the key properties of 8-(4-benzylpiperazin-1-yl)-7-(2-hydroxyethyl)-3-methylpurine-2,6-dione?
8-(4-benzylpiperazin-1-yl)-7-(2-hydroxyethyl)-3-methylpurine-2,6-dione has a molecular weight of 384.44 g/mol, XLogP of -0.26, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-benzylpiperazin-1-yl)-7-(2-hydroxyethyl)-3-methylpurine-2,6-dione is sourced from PubChem (CID 3161983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).