7-(2-ethoxyethyl)-8-[4-(4-methoxyphenyl)piperazin-1-yl]-1,3-dimethyl-4,5-dihydropurine-2,6-dione

C22H32N6O4 — CID 78203049

IUPAC7-(2-ethoxyethyl)-8-[4-(4-methoxyphenyl)piperazin-1-yl]-1,3-dimethyl-4,5-dihydropurine-2,6-dione
SMILESCCOCCN1C(N2CCN(c3ccc(OC)cc3)CC2)=NC2C1C(=O)N(C)C(=O)N2C
InChIInChI=1S/C22H32N6O4/c1-5-32-15-14-28-18-19(24(2)22(30)25(3)20(18)29)23-21(28)27-12-10-26(11-13-27)16-6-8-17(31-4)9-7-16/h6-9,18-19H,5,10-15H2,1-4H3
InChIKeyAWDGYFOTHALTJC-UHFFFAOYSA-N
MW444.54 g/mol
LogP0.74
Rot. Bonds6

About 7-(2-ethoxyethyl)-8-[4-(4-methoxyphenyl)piperazin-1-yl]-1,3-dimethyl-4,5-dihydropurine-2,6-dione

7-(2-ethoxyethyl)-8-[4-(4-methoxyphenyl)piperazin-1-yl]-1,3-dimethyl-4,5-dihydropurine-2,6-dione (PubChem CID 78203049) has the molecular formula C22H32N6O4 and a molecular weight of 444.54 g/mol. Its IUPAC name is 7-(2-ethoxyethyl)-8-[4-(4-methoxyphenyl)piperazin-1-yl]-1,3-dimethyl-4,5-dihydropurine-2,6-dione.

Molecular Properties

Compound Name7-(2-ethoxyethyl)-8-[4-(4-methoxyphenyl)piperazin-1-yl]-1,3-dimethyl-4,5-dihydropurine-2,6-dione
PubChem CID78203049
Molecular FormulaC22H32N6O4
Molecular Weight444.54 g/mol
Exact Mass444.25
IUPAC Name7-(2-ethoxyethyl)-8-[4-(4-methoxyphenyl)piperazin-1-yl]-1,3-dimethyl-4,5-dihydropurine-2,6-dione
SMILESCCOCCN1C(N2CCN(c3ccc(OC)cc3)CC2)=NC2C1C(=O)N(C)C(=O)N2C
InChIInChI=1S/C22H32N6O4/c1-5-32-15-14-28-18-19(24(2)22(30)25(3)20(18)29)23-21(28)27-12-10-26(11-13-27)16-6-8-17(31-4)9-7-16/h6-9,18-19H,5,10-15H2,1-4H3
InChIKeyAWDGYFOTHALTJC-UHFFFAOYSA-N
XLogP0.74
TPSA81.16 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.54
LogP ≤ 50.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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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Related Compounds

1,3-dimethyl-7-(3-phenoxypropyl)-8-piperidin-1-yl-4,5-dihydropurine-2,6-dione
CID 74609724
6-(4-methoxyphenyl)-2,4-dimethyl-7-(4-methylphenyl)-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 78346839
6-(4-methoxyphenyl)-4-methyl-2-propyl-4a,7,8,9a-tetrahydropurino[7,8-a]imidazole-1,3-dione
CID 78302960
7-(4-fluorophenyl)-6-(4-methoxyphenyl)-2,4-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 78213754
8-(azepan-1-yl)-7-[3-(3,4-dimethylphenoxy)-2-hydroxypropyl]-1,3-dimethyl-4,5-dihydropurine-2,6-dione
CID 73327642
7-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-8-[4-(4-methoxyphenyl)piperazin-1-yl]-3-methyl-4,5-dihydropurine-2,6-dione
CID 78334949
7-(2-methoxyethyl)-8-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 78203388
6-(2,5-dimethoxyphenyl)-2-(2-ethoxyethyl)-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73281327
6-(4-methoxyphenyl)-4-methyl-2-(2-phenylethyl)-4a,7,8,9a-tetrahydropurino[7,8-a]imidazole-1,3-dione
CID 78203278
8-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1,3-dimethyl-7-[(2-methylphenyl)methyl]-5H-purin-7-ium-2,6-dione
CID 74707990
7-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-8-(4-benzylpiperazin-1-yl)-1,3-dimethyl-4,5-dihydropurine-2,6-dione
CID 78378511
6-(4-methoxyphenyl)-4-methyl-4a,7,8,9a-tetrahydropurino[7,8-a]imidazole-1,3-dione
CID 78208143

Frequently Asked Questions

What is the IUPAC name of 7-(2-ethoxyethyl)-8-[4-(4-methoxyphenyl)piperazin-1-yl]-1,3-dimethyl-4,5-dihydropurine-2,6-dione?
The IUPAC name of 7-(2-ethoxyethyl)-8-[4-(4-methoxyphenyl)piperazin-1-yl]-1,3-dimethyl-4,5-dihydropurine-2,6-dione (CID 78203049) is 7-(2-ethoxyethyl)-8-[4-(4-methoxyphenyl)piperazin-1-yl]-1,3-dimethyl-4,5-dihydropurine-2,6-dione.
What is the SMILES notation for 7-(2-ethoxyethyl)-8-[4-(4-methoxyphenyl)piperazin-1-yl]-1,3-dimethyl-4,5-dihydropurine-2,6-dione?
The canonical SMILES for 7-(2-ethoxyethyl)-8-[4-(4-methoxyphenyl)piperazin-1-yl]-1,3-dimethyl-4,5-dihydropurine-2,6-dione is CCOCCN1C(N2CCN(c3ccc(OC)cc3)CC2)=NC2C1C(=O)N(C)C(=O)N2C.
What is the InChIKey of 7-(2-ethoxyethyl)-8-[4-(4-methoxyphenyl)piperazin-1-yl]-1,3-dimethyl-4,5-dihydropurine-2,6-dione?
The InChIKey is AWDGYFOTHALTJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N6O4/c1-5-32-15-14-28-18-19(24(2)22(30)25(3)20(18)29)23-21(28)27-12-10-26(11-13-27)16-6-8-17(31-4)9-7-16/h6-9,18-19H,5,10-15H2,1-4H3.
What are the key properties of 7-(2-ethoxyethyl)-8-[4-(4-methoxyphenyl)piperazin-1-yl]-1,3-dimethyl-4,5-dihydropurine-2,6-dione?
7-(2-ethoxyethyl)-8-[4-(4-methoxyphenyl)piperazin-1-yl]-1,3-dimethyl-4,5-dihydropurine-2,6-dione has a molecular weight of 444.54 g/mol, XLogP of 0.74, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-ethoxyethyl)-8-[4-(4-methoxyphenyl)piperazin-1-yl]-1,3-dimethyl-4,5-dihydropurine-2,6-dione is sourced from PubChem (CID 78203049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).