7-[(4-bromophenyl)methyl]-8-(4-butylpiperazin-1-yl)-3-methyl-4,5-dihydropurine-2,6-dione

C21H29BrN6O2 — CID 73328465

IUPAC7-[(4-bromophenyl)methyl]-8-(4-butylpiperazin-1-yl)-3-methyl-4,5-dihydropurine-2,6-dione
SMILESCCCCN1CCN(C2=NC3C(C(=O)NC(=O)N3C)N2Cc2ccc(Br)cc2)CC1
InChIInChI=1S/C21H29BrN6O2/c1-3-4-9-26-10-12-27(13-11-26)20-23-18-17(19(29)24-21(30)25(18)2)28(20)14-15-5-7-16(22)8-6-15/h5-8,17-18H,3-4,9-14H2,1-2H3,(H,24,29,30)
InChIKeyUXLINEVFJQIQIE-UHFFFAOYSA-N
MW477.41 g/mol
LogP1.91
Rot. Bonds5

About 7-[(4-bromophenyl)methyl]-8-(4-butylpiperazin-1-yl)-3-methyl-4,5-dihydropurine-2,6-dione

7-[(4-bromophenyl)methyl]-8-(4-butylpiperazin-1-yl)-3-methyl-4,5-dihydropurine-2,6-dione (PubChem CID 73328465) has the molecular formula C21H29BrN6O2 and a molecular weight of 477.41 g/mol. Its IUPAC name is 7-[(4-bromophenyl)methyl]-8-(4-butylpiperazin-1-yl)-3-methyl-4,5-dihydropurine-2,6-dione.

Molecular Properties

Compound Name7-[(4-bromophenyl)methyl]-8-(4-butylpiperazin-1-yl)-3-methyl-4,5-dihydropurine-2,6-dione
PubChem CID73328465
Molecular FormulaC21H29BrN6O2
Molecular Weight477.41 g/mol
Exact Mass476.15
IUPAC Name7-[(4-bromophenyl)methyl]-8-(4-butylpiperazin-1-yl)-3-methyl-4,5-dihydropurine-2,6-dione
SMILESCCCCN1CCN(C2=NC3C(C(=O)NC(=O)N3C)N2Cc2ccc(Br)cc2)CC1
InChIInChI=1S/C21H29BrN6O2/c1-3-4-9-26-10-12-27(13-11-26)20-23-18-17(19(29)24-21(30)25(18)2)28(20)14-15-5-7-16(22)8-6-15/h5-8,17-18H,3-4,9-14H2,1-2H3,(H,24,29,30)
InChIKeyUXLINEVFJQIQIE-UHFFFAOYSA-N
XLogP1.91
TPSA71.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.41
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 7-[(4-bromophenyl)methyl]-8-(4-butylpiperazin-1-yl)-3-methyl-4,5-dihydropurine-2,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-[(4-bromophenyl)methyl]-8-(4-butylpiperazin-1-yl)-3-methyl-4,5-dihydropurine-2,6-dione?
The IUPAC name of 7-[(4-bromophenyl)methyl]-8-(4-butylpiperazin-1-yl)-3-methyl-4,5-dihydropurine-2,6-dione (CID 73328465) is 7-[(4-bromophenyl)methyl]-8-(4-butylpiperazin-1-yl)-3-methyl-4,5-dihydropurine-2,6-dione.
What is the SMILES notation for 7-[(4-bromophenyl)methyl]-8-(4-butylpiperazin-1-yl)-3-methyl-4,5-dihydropurine-2,6-dione?
The canonical SMILES for 7-[(4-bromophenyl)methyl]-8-(4-butylpiperazin-1-yl)-3-methyl-4,5-dihydropurine-2,6-dione is CCCCN1CCN(C2=NC3C(C(=O)NC(=O)N3C)N2Cc2ccc(Br)cc2)CC1.
What is the InChIKey of 7-[(4-bromophenyl)methyl]-8-(4-butylpiperazin-1-yl)-3-methyl-4,5-dihydropurine-2,6-dione?
The InChIKey is UXLINEVFJQIQIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29BrN6O2/c1-3-4-9-26-10-12-27(13-11-26)20-23-18-17(19(29)24-21(30)25(18)2)28(20)14-15-5-7-16(22)8-6-15/h5-8,17-18H,3-4,9-14H2,1-2H3,(H,24,29,30).
What are the key properties of 7-[(4-bromophenyl)methyl]-8-(4-butylpiperazin-1-yl)-3-methyl-4,5-dihydropurine-2,6-dione?
7-[(4-bromophenyl)methyl]-8-(4-butylpiperazin-1-yl)-3-methyl-4,5-dihydropurine-2,6-dione has a molecular weight of 477.41 g/mol, XLogP of 1.91, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-bromophenyl)methyl]-8-(4-butylpiperazin-1-yl)-3-methyl-4,5-dihydropurine-2,6-dione is sourced from PubChem (CID 73328465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).