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

C18H22BrN6O2+ — CID 6958478

IUPAC7-[(3-bromophenyl)methyl]-3-methyl-8-(4-methylpiperazin-4-ium-1-yl)purine-2,6-dione
SMILESCn1c(=O)[nH]c(=O)c2c1nc(N1CC[NH+](C)CC1)n2Cc1cccc(Br)c1
InChIInChI=1S/C18H21BrN6O2/c1-22-6-8-24(9-7-22)17-20-15-14(16(26)21-18(27)23(15)2)25(17)11-12-4-3-5-13(19)10-12/h3-5,10H,6-9,11H2,1-2H3,(H,21,26,27)/p+1
InChIKeyKVMNMAKOKQYNND-UHFFFAOYSA-O
MW434.32 g/mol
LogP-0.43
Rot. Bonds3

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

7-[(3-bromophenyl)methyl]-3-methyl-8-(4-methylpiperazin-4-ium-1-yl)purine-2,6-dione (PubChem CID 6958478) has the molecular formula C18H22BrN6O2+ and a molecular weight of 434.32 g/mol. Its IUPAC name is 7-[(3-bromophenyl)methyl]-3-methyl-8-(4-methylpiperazin-4-ium-1-yl)purine-2,6-dione.

Molecular Properties

Compound Name7-[(3-bromophenyl)methyl]-3-methyl-8-(4-methylpiperazin-4-ium-1-yl)purine-2,6-dione
PubChem CID6958478
Molecular FormulaC18H22BrN6O2+
Molecular Weight434.32 g/mol
Exact Mass433.10
IUPAC Name7-[(3-bromophenyl)methyl]-3-methyl-8-(4-methylpiperazin-4-ium-1-yl)purine-2,6-dione
SMILESCn1c(=O)[nH]c(=O)c2c1nc(N1CC[NH+](C)CC1)n2Cc1cccc(Br)c1
InChIInChI=1S/C18H21BrN6O2/c1-22-6-8-24(9-7-22)17-20-15-14(16(26)21-18(27)23(15)2)25(17)11-12-4-3-5-13(19)10-12/h3-5,10H,6-9,11H2,1-2H3,(H,21,26,27)/p+1
InChIKeyKVMNMAKOKQYNND-UHFFFAOYSA-O
XLogP-0.43
TPSA80.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.32
LogP ≤ 5-0.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

7-benzyl-3-methyl-8-(4-methylpiperazin-4-ium-1-yl)purine-2,6-dione
CID 6958477
7-[(4-fluorophenyl)methyl]-3-methyl-8-(4-methylpiperazin-4-ium-1-yl)purine-2,6-dione
CID 7011422
8-bromo-7-[(3-bromophenyl)methyl]-3-methylpurine-2,6-dione
CID 989209
7-[(2-chlorophenyl)methyl]-3-methyl-8-(4-methylpiperazin-4-ium-1-yl)purine-2,6-dione
CID 7080041
7-benzyl-3-methyl-8-piperidin-1-ylpurine-2,6-dione
CID 679995
7-[2-(4-methoxyphenyl)ethyl]-3-methyl-8-(4-methylpiperazin-4-ium-1-yl)purine-2,6-dione
CID 7010840
7-[(3,4-dichlorophenyl)methyl]-3-methyl-8-(4-methylpiperazin-1-yl)purine-2,6-dione
CID 3164299
7-benzyl-3-methyl-8-(4-methylpiperidin-1-yl)purine-2,6-dione
CID 1089313
7-[(4-bromophenyl)methyl]-8-(4-ethylpiperazin-1-yl)-3-methylpurine-2,6-dione
CID 3164302
3-[7-[(3-bromophenyl)methyl]-3-methyl-2,6-dioxopurin-8-yl]sulfanylpropanoic acid
CID 985651
7-ethyl-3-methyl-8-[4-[(3-methylphenyl)methyl]piperazin-1-yl]purine-2,6-dione
CID 3164271
3-methyl-8-(4-methylpiperazin-4-ium-1-yl)-7-(3-pyrimidin-2-ylsulfanylpropyl)purine-2,6-dione
CID 7008372

Frequently Asked Questions

What is the IUPAC name of 7-[(3-bromophenyl)methyl]-3-methyl-8-(4-methylpiperazin-4-ium-1-yl)purine-2,6-dione?
The IUPAC name of 7-[(3-bromophenyl)methyl]-3-methyl-8-(4-methylpiperazin-4-ium-1-yl)purine-2,6-dione (CID 6958478) is 7-[(3-bromophenyl)methyl]-3-methyl-8-(4-methylpiperazin-4-ium-1-yl)purine-2,6-dione.
What is the SMILES notation for 7-[(3-bromophenyl)methyl]-3-methyl-8-(4-methylpiperazin-4-ium-1-yl)purine-2,6-dione?
The canonical SMILES for 7-[(3-bromophenyl)methyl]-3-methyl-8-(4-methylpiperazin-4-ium-1-yl)purine-2,6-dione is Cn1c(=O)[nH]c(=O)c2c1nc(N1CC[NH+](C)CC1)n2Cc1cccc(Br)c1.
What is the InChIKey of 7-[(3-bromophenyl)methyl]-3-methyl-8-(4-methylpiperazin-4-ium-1-yl)purine-2,6-dione?
The InChIKey is KVMNMAKOKQYNND-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H21BrN6O2/c1-22-6-8-24(9-7-22)17-20-15-14(16(26)21-18(27)23(15)2)25(17)11-12-4-3-5-13(19)10-12/h3-5,10H,6-9,11H2,1-2H3,(H,21,26,27)/p+1.
What are the key properties of 7-[(3-bromophenyl)methyl]-3-methyl-8-(4-methylpiperazin-4-ium-1-yl)purine-2,6-dione?
7-[(3-bromophenyl)methyl]-3-methyl-8-(4-methylpiperazin-4-ium-1-yl)purine-2,6-dione has a molecular weight of 434.32 g/mol, XLogP of -0.43, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3-bromophenyl)methyl]-3-methyl-8-(4-methylpiperazin-4-ium-1-yl)purine-2,6-dione is sourced from PubChem (CID 6958478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).