8-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-3-methyl-7-(2-oxopropyl)purine-2,6-dione

C21H26N6O4 — CID 4908681

IUPAC8-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-3-methyl-7-(2-oxopropyl)purine-2,6-dione
SMILESCOc1ccc(N2CCN(Cc3nc4c(c(=O)[nH]c(=O)n4C)n3CC(C)=O)CC2)cc1
InChIInChI=1S/C21H26N6O4/c1-14(28)12-27-17(22-19-18(27)20(29)23-21(30)24(19)2)13-25-8-10-26(11-9-25)15-4-6-16(31-3)7-5-15/h4-7H,8-13H2,1-3H3,(H,23,29,30)
InChIKeyOPNLXVUYBTXTLR-UHFFFAOYSA-N
MW426.48 g/mol
LogP0.34
Rot. Bonds6

About 8-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-3-methyl-7-(2-oxopropyl)purine-2,6-dione

8-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-3-methyl-7-(2-oxopropyl)purine-2,6-dione (PubChem CID 4908681) has the molecular formula C21H26N6O4 and a molecular weight of 426.48 g/mol. Its IUPAC name is 8-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-3-methyl-7-(2-oxopropyl)purine-2,6-dione.

Molecular Properties

Compound Name8-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-3-methyl-7-(2-oxopropyl)purine-2,6-dione
PubChem CID4908681
Molecular FormulaC21H26N6O4
Molecular Weight426.48 g/mol
Exact Mass426.20
IUPAC Name8-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-3-methyl-7-(2-oxopropyl)purine-2,6-dione
SMILESCOc1ccc(N2CCN(Cc3nc4c(c(=O)[nH]c(=O)n4C)n3CC(C)=O)CC2)cc1
InChIInChI=1S/C21H26N6O4/c1-14(28)12-27-17(22-19-18(27)20(29)23-21(30)24(19)2)13-25-8-10-26(11-9-25)15-4-6-16(31-3)7-5-15/h4-7H,8-13H2,1-3H3,(H,23,29,30)
InChIKeyOPNLXVUYBTXTLR-UHFFFAOYSA-N
XLogP0.34
TPSA105.46 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.48
LogP ≤ 50.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 8-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-3-methyl-7-(2-oxopropyl)purine-2,6-dione with MolForge

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Related Compounds

7-[(4-fluorophenyl)methyl]-8-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-3-methylpurine-2,6-dione
CID 82018567
methyl 2-[8-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-3-methyl-2,6-dioxopurin-7-yl]acetate
CID 16806706
7-(2-hydroxyethyl)-8-[4-(4-methoxyphenyl)piperazin-1-yl]-3-methylpurine-2,6-dione
CID 3759439
8-[4-(4-methoxyphenyl)piperazin-1-yl]-7-[3-[8-[4-(4-methoxyphenyl)piperazin-1-yl]-3-methyl-2,6-dioxopurin-7-yl]propyl]-3-methylpurine-2,6-dione
CID 44967589
7-[(4-chlorophenyl)methyl]-8-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-3-methylpurine-2,6-dione
CID 4902200
ethyl 2-[8-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-3-methyl-2,6-dioxopurin-7-yl]acetate
CID 4909127
7-benzyl-8-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1,3-dimethylpurine-2,6-dione
CID 3499276
7-[(2R)-2-hydroxy-3-naphthalen-2-yloxypropyl]-8-[4-(4-methoxyphenyl)piperazin-1-yl]-3-methylpurine-2,6-dione
CID 98333571
7-(2-methoxyethyl)-3-methyl-8-(morpholin-4-ylmethyl)purine-2,6-dione
CID 4906288
ethyl 4-[[7-(2-methoxyethyl)-3-methyl-2,6-dioxopurin-8-yl]methyl]piperazine-1-carboxylate
CID 16616161
3-methyl-8-(5-oxohexyl)-7-(2-oxopropyl)purine-2,6-dione
CID 18963830
ethyl 4-[(7-butyl-3-methyl-2,6-dioxopurin-8-yl)methyl]piperazine-1-carboxylate
CID 3241068

Frequently Asked Questions

What is the IUPAC name of 8-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-3-methyl-7-(2-oxopropyl)purine-2,6-dione?
The IUPAC name of 8-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-3-methyl-7-(2-oxopropyl)purine-2,6-dione (CID 4908681) is 8-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-3-methyl-7-(2-oxopropyl)purine-2,6-dione.
What is the SMILES notation for 8-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-3-methyl-7-(2-oxopropyl)purine-2,6-dione?
The canonical SMILES for 8-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-3-methyl-7-(2-oxopropyl)purine-2,6-dione is COc1ccc(N2CCN(Cc3nc4c(c(=O)[nH]c(=O)n4C)n3CC(C)=O)CC2)cc1.
What is the InChIKey of 8-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-3-methyl-7-(2-oxopropyl)purine-2,6-dione?
The InChIKey is OPNLXVUYBTXTLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O4/c1-14(28)12-27-17(22-19-18(27)20(29)23-21(30)24(19)2)13-25-8-10-26(11-9-25)15-4-6-16(31-3)7-5-15/h4-7H,8-13H2,1-3H3,(H,23,29,30).
What are the key properties of 8-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-3-methyl-7-(2-oxopropyl)purine-2,6-dione?
8-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-3-methyl-7-(2-oxopropyl)purine-2,6-dione has a molecular weight of 426.48 g/mol, XLogP of 0.34, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-3-methyl-7-(2-oxopropyl)purine-2,6-dione is sourced from PubChem (CID 4908681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).