7-benzyl-3-methyl-8-(4-methylpiperazin-4-ium-1-yl)purine-2,6-dione

C18H23N6O2+ — CID 6958477

IUPAC7-benzyl-3-methyl-8-(4-methylpiperazin-4-ium-1-yl)purine-2,6-dione
SMILESCn1c(=O)[nH]c(=O)c2c1nc(N1CC[NH+](C)CC1)n2Cc1ccccc1
InChIInChI=1S/C18H22N6O2/c1-21-8-10-23(11-9-21)17-19-15-14(16(25)20-18(26)22(15)2)24(17)12-13-6-4-3-5-7-13/h3-7H,8-12H2,1-2H3,(H,20,25,26)/p+1
InChIKeyXIXVUMAIDBXMQG-UHFFFAOYSA-O
MW355.42 g/mol
LogP-1.19
Rot. Bonds3

About 7-benzyl-3-methyl-8-(4-methylpiperazin-4-ium-1-yl)purine-2,6-dione

7-benzyl-3-methyl-8-(4-methylpiperazin-4-ium-1-yl)purine-2,6-dione (PubChem CID 6958477) has the molecular formula C18H23N6O2+ and a molecular weight of 355.42 g/mol. Its IUPAC name is 7-benzyl-3-methyl-8-(4-methylpiperazin-4-ium-1-yl)purine-2,6-dione.

Molecular Properties

Compound Name7-benzyl-3-methyl-8-(4-methylpiperazin-4-ium-1-yl)purine-2,6-dione
PubChem CID6958477
Molecular FormulaC18H23N6O2+
Molecular Weight355.42 g/mol
Exact Mass355.19
IUPAC Name7-benzyl-3-methyl-8-(4-methylpiperazin-4-ium-1-yl)purine-2,6-dione
SMILESCn1c(=O)[nH]c(=O)c2c1nc(N1CC[NH+](C)CC1)n2Cc1ccccc1
InChIInChI=1S/C18H22N6O2/c1-21-8-10-23(11-9-21)17-19-15-14(16(25)20-18(26)22(15)2)24(17)12-13-6-4-3-5-7-13/h3-7H,8-12H2,1-2H3,(H,20,25,26)/p+1
InChIKeyXIXVUMAIDBXMQG-UHFFFAOYSA-O
XLogP-1.19
TPSA80.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 5-1.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 7-benzyl-3-methyl-8-(4-methylpiperazin-4-ium-1-yl)purine-2,6-dione with MolForge

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Related Compounds

7-[(4-fluorophenyl)methyl]-3-methyl-8-(4-methylpiperazin-4-ium-1-yl)purine-2,6-dione
CID 7011422
7-[(3-bromophenyl)methyl]-3-methyl-8-(4-methylpiperazin-4-ium-1-yl)purine-2,6-dione
CID 6958478
7-benzyl-3-methyl-8-piperidin-1-ylpurine-2,6-dione
CID 679995
7-[(2-chlorophenyl)methyl]-3-methyl-8-(4-methylpiperazin-4-ium-1-yl)purine-2,6-dione
CID 7080041
7-benzyl-3-methyl-8-(4-methylpiperidin-1-yl)purine-2,6-dione
CID 1089313
7-[2-(4-methoxyphenyl)ethyl]-3-methyl-8-(4-methylpiperazin-4-ium-1-yl)purine-2,6-dione
CID 7010840
3-methyl-8-(4-methylpiperazin-4-ium-1-yl)-7-[(1R)-1-phenylethyl]purine-2,6-dione
CID 6964323
8-(4-benzylpiperazin-1-yl)-7-(2-hydroxyethyl)-3-methylpurine-2,6-dione
CID 3161983
7-[(4-fluorophenyl)methyl]-3-methyl-8-[4-(2-phenylethyl)piperazin-1-yl]purine-2,6-dione
CID 44898695
7-[(4-fluorophenyl)methyl]-3-methyl-8-pyrrolidin-1-ylpurine-2,6-dione
CID 699814
3-methyl-7-(2-phenylethyl)-8-[4-(2-phenylethyl)piperazin-1-yl]purine-2,6-dione
CID 16810675
8-(azepan-1-yl)-7-[(4-chlorophenyl)methyl]-3-methylpurine-2,6-dione
CID 1050339

Frequently Asked Questions

What is the IUPAC name of 7-benzyl-3-methyl-8-(4-methylpiperazin-4-ium-1-yl)purine-2,6-dione?
The IUPAC name of 7-benzyl-3-methyl-8-(4-methylpiperazin-4-ium-1-yl)purine-2,6-dione (CID 6958477) is 7-benzyl-3-methyl-8-(4-methylpiperazin-4-ium-1-yl)purine-2,6-dione.
What is the SMILES notation for 7-benzyl-3-methyl-8-(4-methylpiperazin-4-ium-1-yl)purine-2,6-dione?
The canonical SMILES for 7-benzyl-3-methyl-8-(4-methylpiperazin-4-ium-1-yl)purine-2,6-dione is Cn1c(=O)[nH]c(=O)c2c1nc(N1CC[NH+](C)CC1)n2Cc1ccccc1.
What is the InChIKey of 7-benzyl-3-methyl-8-(4-methylpiperazin-4-ium-1-yl)purine-2,6-dione?
The InChIKey is XIXVUMAIDBXMQG-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H22N6O2/c1-21-8-10-23(11-9-21)17-19-15-14(16(25)20-18(26)22(15)2)24(17)12-13-6-4-3-5-7-13/h3-7H,8-12H2,1-2H3,(H,20,25,26)/p+1.
What are the key properties of 7-benzyl-3-methyl-8-(4-methylpiperazin-4-ium-1-yl)purine-2,6-dione?
7-benzyl-3-methyl-8-(4-methylpiperazin-4-ium-1-yl)purine-2,6-dione has a molecular weight of 355.42 g/mol, XLogP of -1.19, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzyl-3-methyl-8-(4-methylpiperazin-4-ium-1-yl)purine-2,6-dione is sourced from PubChem (CID 6958477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).