7-[2-(4-methoxyphenyl)ethyl]-3-methyl-8-(4-methylpiperazin-4-ium-1-yl)purine-2,6-dione

C20H27N6O3+ — CID 7010840

IUPAC7-[2-(4-methoxyphenyl)ethyl]-3-methyl-8-(4-methylpiperazin-4-ium-1-yl)purine-2,6-dione
SMILESCOc1ccc(CCn2c(N3CC[NH+](C)CC3)nc3c2c(=O)[nH]c(=O)n3C)cc1
InChIInChI=1S/C20H26N6O3/c1-23-10-12-25(13-11-23)19-21-17-16(18(27)22-20(28)24(17)2)26(19)9-8-14-4-6-15(29-3)7-5-14/h4-7H,8-13H2,1-3H3,(H,22,27,28)/p+1
InChIKeyQVCNGMLWKVTRSC-UHFFFAOYSA-O
MW399.48 g/mol
LogP-0.99
Rot. Bonds5

About 7-[2-(4-methoxyphenyl)ethyl]-3-methyl-8-(4-methylpiperazin-4-ium-1-yl)purine-2,6-dione

7-[2-(4-methoxyphenyl)ethyl]-3-methyl-8-(4-methylpiperazin-4-ium-1-yl)purine-2,6-dione (PubChem CID 7010840) has the molecular formula C20H27N6O3+ and a molecular weight of 399.48 g/mol. Its IUPAC name is 7-[2-(4-methoxyphenyl)ethyl]-3-methyl-8-(4-methylpiperazin-4-ium-1-yl)purine-2,6-dione.

Molecular Properties

Compound Name7-[2-(4-methoxyphenyl)ethyl]-3-methyl-8-(4-methylpiperazin-4-ium-1-yl)purine-2,6-dione
PubChem CID7010840
Molecular FormulaC20H27N6O3+
Molecular Weight399.48 g/mol
Exact Mass399.21
IUPAC Name7-[2-(4-methoxyphenyl)ethyl]-3-methyl-8-(4-methylpiperazin-4-ium-1-yl)purine-2,6-dione
SMILESCOc1ccc(CCn2c(N3CC[NH+](C)CC3)nc3c2c(=O)[nH]c(=O)n3C)cc1
InChIInChI=1S/C20H26N6O3/c1-23-10-12-25(13-11-23)19-21-17-16(18(27)22-20(28)24(17)2)26(19)9-8-14-4-6-15(29-3)7-5-14/h4-7H,8-13H2,1-3H3,(H,22,27,28)/p+1
InChIKeyQVCNGMLWKVTRSC-UHFFFAOYSA-O
XLogP-0.99
TPSA89.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.48
LogP ≤ 5-0.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 7-[2-(4-methoxyphenyl)ethyl]-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-benzyl-3-methyl-8-(4-methylpiperazin-4-ium-1-yl)purine-2,6-dione
CID 6958477
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-(2-hydroxyethyl)-8-[4-(4-methoxyphenyl)piperazin-1-yl]-3-methylpurine-2,6-dione
CID 3759439
3-methyl-7-(2-phenylethyl)-8-[4-(2-phenylethyl)piperazin-1-yl]purine-2,6-dione
CID 16810675
7-[(3-bromophenyl)methyl]-3-methyl-8-(4-methylpiperazin-4-ium-1-yl)purine-2,6-dione
CID 6958478
7-[(2-chlorophenyl)methyl]-3-methyl-8-(4-methylpiperazin-4-ium-1-yl)purine-2,6-dione
CID 7080041
3-methyl-8-(4-methylpiperazin-4-ium-1-yl)-7-(3-pyrimidin-2-ylsulfanylpropyl)purine-2,6-dione
CID 7008372
methyl 2-[4-[3-methyl-2,6-dioxo-7-(2-phenylethyl)purin-8-yl]piperazin-1-yl]acetate
CID 4975890
8-[benzyl(methyl)amino]-7-[2-(4-methoxyphenyl)ethyl]-3-methylpurine-2,6-dione
CID 3369570
7-[(2R)-2-hydroxy-3-propan-2-yloxypropyl]-3-methyl-8-(4-methylpiperazin-4-ium-1-yl)purine-2,6-dione
CID 7332810
7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methyl-8-pyrrolidin-1-ylpurine-2,6-dione
CID 3144895

Frequently Asked Questions

What is the IUPAC name of 7-[2-(4-methoxyphenyl)ethyl]-3-methyl-8-(4-methylpiperazin-4-ium-1-yl)purine-2,6-dione?
The IUPAC name of 7-[2-(4-methoxyphenyl)ethyl]-3-methyl-8-(4-methylpiperazin-4-ium-1-yl)purine-2,6-dione (CID 7010840) is 7-[2-(4-methoxyphenyl)ethyl]-3-methyl-8-(4-methylpiperazin-4-ium-1-yl)purine-2,6-dione.
What is the SMILES notation for 7-[2-(4-methoxyphenyl)ethyl]-3-methyl-8-(4-methylpiperazin-4-ium-1-yl)purine-2,6-dione?
The canonical SMILES for 7-[2-(4-methoxyphenyl)ethyl]-3-methyl-8-(4-methylpiperazin-4-ium-1-yl)purine-2,6-dione is COc1ccc(CCn2c(N3CC[NH+](C)CC3)nc3c2c(=O)[nH]c(=O)n3C)cc1.
What is the InChIKey of 7-[2-(4-methoxyphenyl)ethyl]-3-methyl-8-(4-methylpiperazin-4-ium-1-yl)purine-2,6-dione?
The InChIKey is QVCNGMLWKVTRSC-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H26N6O3/c1-23-10-12-25(13-11-23)19-21-17-16(18(27)22-20(28)24(17)2)26(19)9-8-14-4-6-15(29-3)7-5-14/h4-7H,8-13H2,1-3H3,(H,22,27,28)/p+1.
What are the key properties of 7-[2-(4-methoxyphenyl)ethyl]-3-methyl-8-(4-methylpiperazin-4-ium-1-yl)purine-2,6-dione?
7-[2-(4-methoxyphenyl)ethyl]-3-methyl-8-(4-methylpiperazin-4-ium-1-yl)purine-2,6-dione has a molecular weight of 399.48 g/mol, XLogP of -0.99, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(4-methoxyphenyl)ethyl]-3-methyl-8-(4-methylpiperazin-4-ium-1-yl)purine-2,6-dione is sourced from PubChem (CID 7010840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).