7-(2-ethoxyethyl)-8-[4-(4-methoxyphenyl)piperazin-1-yl]-3-methylpurine-2,6-dione

C21H28N6O4 — CID 653032

IUPAC7-(2-ethoxyethyl)-8-[4-(4-methoxyphenyl)piperazin-1-yl]-3-methylpurine-2,6-dione
SMILESCCOCCn1c(N2CCN(c3ccc(OC)cc3)CC2)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C21H28N6O4/c1-4-31-14-13-27-17-18(24(2)21(29)23-19(17)28)22-20(27)26-11-9-25(10-12-26)15-5-7-16(30-3)8-6-15/h5-8H,4,9-14H2,1-3H3,(H,23,28,29)
InChIKeyGKMJGGXYFVURNX-UHFFFAOYSA-N
MW428.49 g/mol
LogP0.80
Rot. Bonds7

About 7-(2-ethoxyethyl)-8-[4-(4-methoxyphenyl)piperazin-1-yl]-3-methylpurine-2,6-dione

7-(2-ethoxyethyl)-8-[4-(4-methoxyphenyl)piperazin-1-yl]-3-methylpurine-2,6-dione (PubChem CID 653032) has the molecular formula C21H28N6O4 and a molecular weight of 428.49 g/mol. Its IUPAC name is 7-(2-ethoxyethyl)-8-[4-(4-methoxyphenyl)piperazin-1-yl]-3-methylpurine-2,6-dione.

Molecular Properties

Compound Name7-(2-ethoxyethyl)-8-[4-(4-methoxyphenyl)piperazin-1-yl]-3-methylpurine-2,6-dione
PubChem CID653032
Molecular FormulaC21H28N6O4
Molecular Weight428.49 g/mol
Exact Mass428.22
IUPAC Name7-(2-ethoxyethyl)-8-[4-(4-methoxyphenyl)piperazin-1-yl]-3-methylpurine-2,6-dione
SMILESCCOCCn1c(N2CCN(c3ccc(OC)cc3)CC2)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C21H28N6O4/c1-4-31-14-13-27-17-18(24(2)21(29)23-19(17)28)22-20(27)26-11-9-25(10-12-26)15-5-7-16(30-3)8-6-15/h5-8H,4,9-14H2,1-3H3,(H,23,28,29)
InChIKeyGKMJGGXYFVURNX-UHFFFAOYSA-N
XLogP0.80
TPSA97.62 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-(2-ethoxyethyl)-8-[4-(4-methoxyphenyl)piperazin-1-yl]-3-methylpurine-2,6-dione?
The IUPAC name of 7-(2-ethoxyethyl)-8-[4-(4-methoxyphenyl)piperazin-1-yl]-3-methylpurine-2,6-dione (CID 653032) is 7-(2-ethoxyethyl)-8-[4-(4-methoxyphenyl)piperazin-1-yl]-3-methylpurine-2,6-dione.
What is the SMILES notation for 7-(2-ethoxyethyl)-8-[4-(4-methoxyphenyl)piperazin-1-yl]-3-methylpurine-2,6-dione?
The canonical SMILES for 7-(2-ethoxyethyl)-8-[4-(4-methoxyphenyl)piperazin-1-yl]-3-methylpurine-2,6-dione is CCOCCn1c(N2CCN(c3ccc(OC)cc3)CC2)nc2c1c(=O)[nH]c(=O)n2C.
What is the InChIKey of 7-(2-ethoxyethyl)-8-[4-(4-methoxyphenyl)piperazin-1-yl]-3-methylpurine-2,6-dione?
The InChIKey is GKMJGGXYFVURNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6O4/c1-4-31-14-13-27-17-18(24(2)21(29)23-19(17)28)22-20(27)26-11-9-25(10-12-26)15-5-7-16(30-3)8-6-15/h5-8H,4,9-14H2,1-3H3,(H,23,28,29).
What are the key properties of 7-(2-ethoxyethyl)-8-[4-(4-methoxyphenyl)piperazin-1-yl]-3-methylpurine-2,6-dione?
7-(2-ethoxyethyl)-8-[4-(4-methoxyphenyl)piperazin-1-yl]-3-methylpurine-2,6-dione has a molecular weight of 428.49 g/mol, XLogP of 0.80, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-ethoxyethyl)-8-[4-(4-methoxyphenyl)piperazin-1-yl]-3-methylpurine-2,6-dione is sourced from PubChem (CID 653032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).