3-[5-(3-bromophenyl)-2,4,6-trioxo-1,3-diazinan-1-yl]propanamide

C13H12BrN3O4 — CID 115946835

IUPAC3-[5-(3-bromophenyl)-2,4,6-trioxo-1,3-diazinan-1-yl]propanamide
SMILESNC(=O)CCN1C(=O)NC(=O)C(c2cccc(Br)c2)C1=O
InChIInChI=1S/C13H12BrN3O4/c14-8-3-1-2-7(6-8)10-11(19)16-13(21)17(12(10)20)5-4-9(15)18/h1-3,6,10H,4-5H2,(H2,15,18)(H,16,19,21)
InChIKeyIZOQXRRFYFKVLT-UHFFFAOYSA-N
MW354.16 g/mol
LogP0.49
Rot. Bonds4

About 3-[5-(3-bromophenyl)-2,4,6-trioxo-1,3-diazinan-1-yl]propanamide

3-[5-(3-bromophenyl)-2,4,6-trioxo-1,3-diazinan-1-yl]propanamide (PubChem CID 115946835) has the molecular formula C13H12BrN3O4 and a molecular weight of 354.16 g/mol. Its IUPAC name is 3-[5-(3-bromophenyl)-2,4,6-trioxo-1,3-diazinan-1-yl]propanamide.

Molecular Properties

Compound Name3-[5-(3-bromophenyl)-2,4,6-trioxo-1,3-diazinan-1-yl]propanamide
PubChem CID115946835
Molecular FormulaC13H12BrN3O4
Molecular Weight354.16 g/mol
Exact Mass353.00
IUPAC Name3-[5-(3-bromophenyl)-2,4,6-trioxo-1,3-diazinan-1-yl]propanamide
SMILESNC(=O)CCN1C(=O)NC(=O)C(c2cccc(Br)c2)C1=O
InChIInChI=1S/C13H12BrN3O4/c14-8-3-1-2-7(6-8)10-11(19)16-13(21)17(12(10)20)5-4-9(15)18/h1-3,6,10H,4-5H2,(H2,15,18)(H,16,19,21)
InChIKeyIZOQXRRFYFKVLT-UHFFFAOYSA-N
XLogP0.49
TPSA109.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.16
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[5-(3-bromophenyl)-2,4,6-trioxo-1,3-diazinan-1-yl]propanamide with MolForge

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

Launch Full Analysis

Related Compounds

5-(3-bromophenyl)-1-(2-methylsulfanylethyl)-1,3-diazinane-2,4,6-trione
CID 115948288
methyl 2-[5-(3-bromophenyl)-2,4,6-trioxo-1,3-diazinan-1-yl]acetate
CID 115945836
5-(3-bromophenyl)-1-thiophen-3-yl-1,3-diazinane-2,4,6-trione
CID 115948620
3-(3-bromophenyl)-1,6,7,8-tetrahydropyrimido[1,2-a]pyrimidine-2,4-dione
CID 112640033
5-(3-bromophenyl)-2-(chloromethyl)-1H-pyrimidine-4,6-dione
CID 80655727
3-(3-bromophenyl)propanamide
CID 20823841
4-[2-(3-bromophenyl)-3-oxopiperazin-1-yl]-N-carbamoylbutanamide
CID 167952003
1-[2-(dimethylamino)ethyl]-5-(4-fluorophenyl)-1,3-diazinane-2,4,6-trione
CID 115946042
3-(3-bromophenyl)propanamide;ethane
CID 91218964
7-amino-5-(3-bromophenyl)-1,3-dimethyl-2,4-dioxo-5,8-dihydropyrido[2,3-d]pyrimidine-6-carbonitrile
CID 154702027
3-[4,6-dioxo-3-(3-phenoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]propanamide
CID 3752498
4-(5-cyclopentyl-2,4,6-trioxo-1,3-diazinan-1-yl)butanamide
CID 115946962

Frequently Asked Questions

What is the IUPAC name of 3-[5-(3-bromophenyl)-2,4,6-trioxo-1,3-diazinan-1-yl]propanamide?
The IUPAC name of 3-[5-(3-bromophenyl)-2,4,6-trioxo-1,3-diazinan-1-yl]propanamide (CID 115946835) is 3-[5-(3-bromophenyl)-2,4,6-trioxo-1,3-diazinan-1-yl]propanamide.
What is the SMILES notation for 3-[5-(3-bromophenyl)-2,4,6-trioxo-1,3-diazinan-1-yl]propanamide?
The canonical SMILES for 3-[5-(3-bromophenyl)-2,4,6-trioxo-1,3-diazinan-1-yl]propanamide is NC(=O)CCN1C(=O)NC(=O)C(c2cccc(Br)c2)C1=O.
What is the InChIKey of 3-[5-(3-bromophenyl)-2,4,6-trioxo-1,3-diazinan-1-yl]propanamide?
The InChIKey is IZOQXRRFYFKVLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrN3O4/c14-8-3-1-2-7(6-8)10-11(19)16-13(21)17(12(10)20)5-4-9(15)18/h1-3,6,10H,4-5H2,(H2,15,18)(H,16,19,21).
What are the key properties of 3-[5-(3-bromophenyl)-2,4,6-trioxo-1,3-diazinan-1-yl]propanamide?
3-[5-(3-bromophenyl)-2,4,6-trioxo-1,3-diazinan-1-yl]propanamide has a molecular weight of 354.16 g/mol, XLogP of 0.49, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(3-bromophenyl)-2,4,6-trioxo-1,3-diazinan-1-yl]propanamide is sourced from PubChem (CID 115946835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).