7-(2-ethoxyethyl)-1,3-dimethyl-8-(4-phenylpiperazin-1-yl)purine-2,6-dione

C21H28N6O3 — CID 650833

IUPAC7-(2-ethoxyethyl)-1,3-dimethyl-8-(4-phenylpiperazin-1-yl)purine-2,6-dione
SMILESCCOCCn1c(N2CCN(c3ccccc3)CC2)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C21H28N6O3/c1-4-30-15-14-27-17-18(23(2)21(29)24(3)19(17)28)22-20(27)26-12-10-25(11-13-26)16-8-6-5-7-9-16/h5-9H,4,10-15H2,1-3H3
InChIKeyQUKOILRORAJYRI-UHFFFAOYSA-N
MW412.49 g/mol
LogP0.80
Rot. Bonds6

About 7-(2-ethoxyethyl)-1,3-dimethyl-8-(4-phenylpiperazin-1-yl)purine-2,6-dione

7-(2-ethoxyethyl)-1,3-dimethyl-8-(4-phenylpiperazin-1-yl)purine-2,6-dione (PubChem CID 650833) has the molecular formula C21H28N6O3 and a molecular weight of 412.49 g/mol. Its IUPAC name is 7-(2-ethoxyethyl)-1,3-dimethyl-8-(4-phenylpiperazin-1-yl)purine-2,6-dione.

Molecular Properties

Compound Name7-(2-ethoxyethyl)-1,3-dimethyl-8-(4-phenylpiperazin-1-yl)purine-2,6-dione
PubChem CID650833
Molecular FormulaC21H28N6O3
Molecular Weight412.49 g/mol
Exact Mass412.22
IUPAC Name7-(2-ethoxyethyl)-1,3-dimethyl-8-(4-phenylpiperazin-1-yl)purine-2,6-dione
SMILESCCOCCn1c(N2CCN(c3ccccc3)CC2)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C21H28N6O3/c1-4-30-15-14-27-17-18(23(2)21(29)24(3)19(17)28)22-20(27)26-12-10-25(11-13-26)16-8-6-5-7-9-16/h5-9H,4,10-15H2,1-3H3
InChIKeyQUKOILRORAJYRI-UHFFFAOYSA-N
XLogP0.80
TPSA77.53 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 50.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-(2-ethoxyethyl)-1,3-dimethyl-8-(4-phenylpiperazin-1-yl)purine-2,6-dione?
The IUPAC name of 7-(2-ethoxyethyl)-1,3-dimethyl-8-(4-phenylpiperazin-1-yl)purine-2,6-dione (CID 650833) is 7-(2-ethoxyethyl)-1,3-dimethyl-8-(4-phenylpiperazin-1-yl)purine-2,6-dione.
What is the SMILES notation for 7-(2-ethoxyethyl)-1,3-dimethyl-8-(4-phenylpiperazin-1-yl)purine-2,6-dione?
The canonical SMILES for 7-(2-ethoxyethyl)-1,3-dimethyl-8-(4-phenylpiperazin-1-yl)purine-2,6-dione is CCOCCn1c(N2CCN(c3ccccc3)CC2)nc2c1c(=O)n(C)c(=O)n2C.
What is the InChIKey of 7-(2-ethoxyethyl)-1,3-dimethyl-8-(4-phenylpiperazin-1-yl)purine-2,6-dione?
The InChIKey is QUKOILRORAJYRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6O3/c1-4-30-15-14-27-17-18(23(2)21(29)24(3)19(17)28)22-20(27)26-12-10-25(11-13-26)16-8-6-5-7-9-16/h5-9H,4,10-15H2,1-3H3.
What are the key properties of 7-(2-ethoxyethyl)-1,3-dimethyl-8-(4-phenylpiperazin-1-yl)purine-2,6-dione?
7-(2-ethoxyethyl)-1,3-dimethyl-8-(4-phenylpiperazin-1-yl)purine-2,6-dione has a molecular weight of 412.49 g/mol, XLogP of 0.80, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-ethoxyethyl)-1,3-dimethyl-8-(4-phenylpiperazin-1-yl)purine-2,6-dione is sourced from PubChem (CID 650833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).