8-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-7-(2-methoxyethyl)-3-methyl-4,5-dihydropurine-2,6-dione

C20H26Cl2N6O3 — CID 74717489

IUPAC8-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-7-(2-methoxyethyl)-3-methyl-4,5-dihydropurine-2,6-dione
SMILESCOCCN1C(N2CCN(Cc3ccc(Cl)cc3Cl)CC2)=NC2C1C(=O)NC(=O)N2C
InChIInChI=1S/C20H26Cl2N6O3/c1-25-17-16(18(29)24-20(25)30)28(9-10-31-2)19(23-17)27-7-5-26(6-8-27)12-13-3-4-14(21)11-15(13)22/h3-4,11,16-17H,5-10,12H2,1-2H3,(H,24,29,30)
InChIKeyCRUWJXORKPRBFT-UHFFFAOYSA-N
MW469.37 g/mol
LogP1.31
Rot. Bonds5

About 8-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-7-(2-methoxyethyl)-3-methyl-4,5-dihydropurine-2,6-dione

8-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-7-(2-methoxyethyl)-3-methyl-4,5-dihydropurine-2,6-dione (PubChem CID 74717489) has the molecular formula C20H26Cl2N6O3 and a molecular weight of 469.37 g/mol. Its IUPAC name is 8-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-7-(2-methoxyethyl)-3-methyl-4,5-dihydropurine-2,6-dione.

Molecular Properties

Compound Name8-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-7-(2-methoxyethyl)-3-methyl-4,5-dihydropurine-2,6-dione
PubChem CID74717489
Molecular FormulaC20H26Cl2N6O3
Molecular Weight469.37 g/mol
Exact Mass468.14
IUPAC Name8-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-7-(2-methoxyethyl)-3-methyl-4,5-dihydropurine-2,6-dione
SMILESCOCCN1C(N2CCN(Cc3ccc(Cl)cc3Cl)CC2)=NC2C1C(=O)NC(=O)N2C
InChIInChI=1S/C20H26Cl2N6O3/c1-25-17-16(18(29)24-20(25)30)28(9-10-31-2)19(23-17)27-7-5-26(6-8-27)12-13-3-4-14(21)11-15(13)22/h3-4,11,16-17H,5-10,12H2,1-2H3,(H,24,29,30)
InChIKeyCRUWJXORKPRBFT-UHFFFAOYSA-N
XLogP1.31
TPSA80.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.37
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

8-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-7-(2-methoxyethyl)-3-methyl-4,5-dihydropurine-2,6-dione
CID 73329035
2-[4-[7-[(2,4-dichlorophenyl)methyl]-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl]piperazin-1-yl]acetamide
CID 74729390
8-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]-3-methyl-7-propyl-4,5-dihydropurine-2,6-dione
CID 74751234
8-[(4-benzylpiperazin-1-yl)methyl]-7-[(2,4-dichlorophenyl)methyl]-3-methyl-4,5-dihydropurine-2,6-dione
CID 73328120
7-benzyl-3-methyl-8-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-4,5-dihydropurine-2,6-dione
CID 73327371
8-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-methyl-7-(2-methylprop-2-enyl)-4,5-dihydropurine-2,6-dione
CID 74698698
7-butyl-3-methyl-8-[4-[(4-methylphenyl)methyl]piperazin-1-yl]-4,5-dihydropurine-2,6-dione
CID 73327360
8-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-3-methyl-7-pentyl-4,5-dihydropurine-2,6-dione
CID 73329021
8-(4-benzylpiperazin-1-yl)-7-[3-[8-(4-benzylpiperazin-1-yl)-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]-2-methylpropyl]-3-methyl-4,5-dihydropurine-2,6-dione
CID 156589953
7-[(2-chlorophenyl)methyl]-3-methyl-8-(4-methylpiperidin-1-yl)-4,5-dihydropurine-2,6-dione
CID 78214752
8-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-7-hexyl-3-methyl-4,5-dihydropurine-2,6-dione
CID 73329024
7-benzyl-3-methyl-8-(4-propylpiperazin-1-yl)-4,5-dihydropurine-2,6-dione
CID 74688180

Frequently Asked Questions

What is the IUPAC name of 8-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-7-(2-methoxyethyl)-3-methyl-4,5-dihydropurine-2,6-dione?
The IUPAC name of 8-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-7-(2-methoxyethyl)-3-methyl-4,5-dihydropurine-2,6-dione (CID 74717489) is 8-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-7-(2-methoxyethyl)-3-methyl-4,5-dihydropurine-2,6-dione.
What is the SMILES notation for 8-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-7-(2-methoxyethyl)-3-methyl-4,5-dihydropurine-2,6-dione?
The canonical SMILES for 8-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-7-(2-methoxyethyl)-3-methyl-4,5-dihydropurine-2,6-dione is COCCN1C(N2CCN(Cc3ccc(Cl)cc3Cl)CC2)=NC2C1C(=O)NC(=O)N2C.
What is the InChIKey of 8-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-7-(2-methoxyethyl)-3-methyl-4,5-dihydropurine-2,6-dione?
The InChIKey is CRUWJXORKPRBFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26Cl2N6O3/c1-25-17-16(18(29)24-20(25)30)28(9-10-31-2)19(23-17)27-7-5-26(6-8-27)12-13-3-4-14(21)11-15(13)22/h3-4,11,16-17H,5-10,12H2,1-2H3,(H,24,29,30).
What are the key properties of 8-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-7-(2-methoxyethyl)-3-methyl-4,5-dihydropurine-2,6-dione?
8-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-7-(2-methoxyethyl)-3-methyl-4,5-dihydropurine-2,6-dione has a molecular weight of 469.37 g/mol, XLogP of 1.31, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-7-(2-methoxyethyl)-3-methyl-4,5-dihydropurine-2,6-dione is sourced from PubChem (CID 74717489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).