1-(3-bromophenyl)-1,3-diazinane-2,4,6-trione;1-(3-bromophenyl)-6-hydroxypyrimidine-2,4-dione;ethane

C22H20Br2N4O6 — CID 168917595

IUPAC1-(3-bromophenyl)-1,3-diazinane-2,4,6-trione;1-(3-bromophenyl)-6-hydroxypyrimidine-2,4-dione;ethane
SMILESCC.O=C1CC(=O)N(c2cccc(Br)c2)C(=O)N1.O=c1cc(O)n(-c2cccc(Br)c2)c(=O)[nH]1
InChIInChI=1S/2C10H7BrN2O3.C2H6/c2*11-6-2-1-3-7(4-6)13-9(15)5-8(14)12-10(13)16;1-2/h1-4H,5H2,(H,12,14,16);1-5,15H,(H,12,14,16);1-2H3
InChIKeyGUVDFQUHKPULES-UHFFFAOYSA-N
MW596.23 g/mol
LogP3.44
Rot. Bonds2

About 1-(3-bromophenyl)-1,3-diazinane-2,4,6-trione;1-(3-bromophenyl)-6-hydroxypyrimidine-2,4-dione;ethane

1-(3-bromophenyl)-1,3-diazinane-2,4,6-trione;1-(3-bromophenyl)-6-hydroxypyrimidine-2,4-dione;ethane (PubChem CID 168917595) has the molecular formula C22H20Br2N4O6 and a molecular weight of 596.23 g/mol. Its IUPAC name is 1-(3-bromophenyl)-1,3-diazinane-2,4,6-trione;1-(3-bromophenyl)-6-hydroxypyrimidine-2,4-dione;ethane.

Molecular Properties

Compound Name1-(3-bromophenyl)-1,3-diazinane-2,4,6-trione;1-(3-bromophenyl)-6-hydroxypyrimidine-2,4-dione;ethane
PubChem CID168917595
Molecular FormulaC22H20Br2N4O6
Molecular Weight596.23 g/mol
Exact Mass593.97
IUPAC Name1-(3-bromophenyl)-1,3-diazinane-2,4,6-trione;1-(3-bromophenyl)-6-hydroxypyrimidine-2,4-dione;ethane
SMILESCC.O=C1CC(=O)N(c2cccc(Br)c2)C(=O)N1.O=c1cc(O)n(-c2cccc(Br)c2)c(=O)[nH]1
InChIInChI=1S/2C10H7BrN2O3.C2H6/c2*11-6-2-1-3-7(4-6)13-9(15)5-8(14)12-10(13)16;1-2/h1-4H,5H2,(H,12,14,16);1-5,15H,(H,12,14,16);1-2H3
InChIKeyGUVDFQUHKPULES-UHFFFAOYSA-N
XLogP3.44
TPSA141.57 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.23
LogP ≤ 53.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-1,3-diazinane-2,4,6-trione;1-(3-bromophenyl)-6-hydroxypyrimidine-2,4-dione;ethane?
The IUPAC name of 1-(3-bromophenyl)-1,3-diazinane-2,4,6-trione;1-(3-bromophenyl)-6-hydroxypyrimidine-2,4-dione;ethane (CID 168917595) is 1-(3-bromophenyl)-1,3-diazinane-2,4,6-trione;1-(3-bromophenyl)-6-hydroxypyrimidine-2,4-dione;ethane.
What is the SMILES notation for 1-(3-bromophenyl)-1,3-diazinane-2,4,6-trione;1-(3-bromophenyl)-6-hydroxypyrimidine-2,4-dione;ethane?
The canonical SMILES for 1-(3-bromophenyl)-1,3-diazinane-2,4,6-trione;1-(3-bromophenyl)-6-hydroxypyrimidine-2,4-dione;ethane is CC.O=C1CC(=O)N(c2cccc(Br)c2)C(=O)N1.O=c1cc(O)n(-c2cccc(Br)c2)c(=O)[nH]1.
What is the InChIKey of 1-(3-bromophenyl)-1,3-diazinane-2,4,6-trione;1-(3-bromophenyl)-6-hydroxypyrimidine-2,4-dione;ethane?
The InChIKey is GUVDFQUHKPULES-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H7BrN2O3.C2H6/c2*11-6-2-1-3-7(4-6)13-9(15)5-8(14)12-10(13)16;1-2/h1-4H,5H2,(H,12,14,16);1-5,15H,(H,12,14,16);1-2H3.
What are the key properties of 1-(3-bromophenyl)-1,3-diazinane-2,4,6-trione;1-(3-bromophenyl)-6-hydroxypyrimidine-2,4-dione;ethane?
1-(3-bromophenyl)-1,3-diazinane-2,4,6-trione;1-(3-bromophenyl)-6-hydroxypyrimidine-2,4-dione;ethane has a molecular weight of 596.23 g/mol, XLogP of 3.44, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)-1,3-diazinane-2,4,6-trione;1-(3-bromophenyl)-6-hydroxypyrimidine-2,4-dione;ethane is sourced from PubChem (CID 168917595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).