5-[4-(4-bromophenoxy)phenyl]-5-[4-(4-trimethylsilylphenyl)piperazin-1-yl]-1,3-diazinane-2,4,6-trione

C29H31BrN4O4Si — CID 11157757

IUPAC5-[4-(4-bromophenoxy)phenyl]-5-[4-(4-trimethylsilylphenyl)piperazin-1-yl]-1,3-diazinane-2,4,6-trione
SMILESC[Si](C)(C)c1ccc(N2CCN(C3(c4ccc(Oc5ccc(Br)cc5)cc4)C(=O)NC(=O)NC3=O)CC2)cc1
InChIInChI=1S/C29H31BrN4O4Si/c1-39(2,3)25-14-8-22(9-15-25)33-16-18-34(19-17-33)29(26(35)31-28(37)32-27(29)36)20-4-10-23(11-5-20)38-24-12-6-21(30)7-13-24/h4-15H,16-19H2,1-3H3,(H2,31,32,35,36,37)
InChIKeyOCXZZMWHJAJWII-UHFFFAOYSA-N
MW607.58 g/mol
LogP4.17
Rot. Bonds6

About 5-[4-(4-bromophenoxy)phenyl]-5-[4-(4-trimethylsilylphenyl)piperazin-1-yl]-1,3-diazinane-2,4,6-trione

5-[4-(4-bromophenoxy)phenyl]-5-[4-(4-trimethylsilylphenyl)piperazin-1-yl]-1,3-diazinane-2,4,6-trione (PubChem CID 11157757) has the molecular formula C29H31BrN4O4Si and a molecular weight of 607.58 g/mol. Its IUPAC name is 5-[4-(4-bromophenoxy)phenyl]-5-[4-(4-trimethylsilylphenyl)piperazin-1-yl]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[4-(4-bromophenoxy)phenyl]-5-[4-(4-trimethylsilylphenyl)piperazin-1-yl]-1,3-diazinane-2,4,6-trione
PubChem CID11157757
Molecular FormulaC29H31BrN4O4Si
Molecular Weight607.58 g/mol
Exact Mass606.13
IUPAC Name5-[4-(4-bromophenoxy)phenyl]-5-[4-(4-trimethylsilylphenyl)piperazin-1-yl]-1,3-diazinane-2,4,6-trione
SMILESC[Si](C)(C)c1ccc(N2CCN(C3(c4ccc(Oc5ccc(Br)cc5)cc4)C(=O)NC(=O)NC3=O)CC2)cc1
InChIInChI=1S/C29H31BrN4O4Si/c1-39(2,3)25-14-8-22(9-15-25)33-16-18-34(19-17-33)29(26(35)31-28(37)32-27(29)36)20-4-10-23(11-5-20)38-24-12-6-21(30)7-13-24/h4-15H,16-19H2,1-3H3,(H2,31,32,35,36,37)
InChIKeyOCXZZMWHJAJWII-UHFFFAOYSA-N
XLogP4.17
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500607.58
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-bromophenoxy)phenyl]-5-[4-(4-trimethylsilylphenyl)piperazin-1-yl]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[4-(4-bromophenoxy)phenyl]-5-[4-(4-trimethylsilylphenyl)piperazin-1-yl]-1,3-diazinane-2,4,6-trione (CID 11157757) is 5-[4-(4-bromophenoxy)phenyl]-5-[4-(4-trimethylsilylphenyl)piperazin-1-yl]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[4-(4-bromophenoxy)phenyl]-5-[4-(4-trimethylsilylphenyl)piperazin-1-yl]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[4-(4-bromophenoxy)phenyl]-5-[4-(4-trimethylsilylphenyl)piperazin-1-yl]-1,3-diazinane-2,4,6-trione is C[Si](C)(C)c1ccc(N2CCN(C3(c4ccc(Oc5ccc(Br)cc5)cc4)C(=O)NC(=O)NC3=O)CC2)cc1.
What is the InChIKey of 5-[4-(4-bromophenoxy)phenyl]-5-[4-(4-trimethylsilylphenyl)piperazin-1-yl]-1,3-diazinane-2,4,6-trione?
The InChIKey is OCXZZMWHJAJWII-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31BrN4O4Si/c1-39(2,3)25-14-8-22(9-15-25)33-16-18-34(19-17-33)29(26(35)31-28(37)32-27(29)36)20-4-10-23(11-5-20)38-24-12-6-21(30)7-13-24/h4-15H,16-19H2,1-3H3,(H2,31,32,35,36,37).
What are the key properties of 5-[4-(4-bromophenoxy)phenyl]-5-[4-(4-trimethylsilylphenyl)piperazin-1-yl]-1,3-diazinane-2,4,6-trione?
5-[4-(4-bromophenoxy)phenyl]-5-[4-(4-trimethylsilylphenyl)piperazin-1-yl]-1,3-diazinane-2,4,6-trione has a molecular weight of 607.58 g/mol, XLogP of 4.17, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4-bromophenoxy)phenyl]-5-[4-(4-trimethylsilylphenyl)piperazin-1-yl]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 11157757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).