1,3-bis(5-bromopentyl)-5-methyl-1,3,5-triazinane-2,4,6-trione

C14H23Br2N3O3 — CID 15472270

IUPAC1,3-bis(5-bromopentyl)-5-methyl-1,3,5-triazinane-2,4,6-trione
SMILESCn1c(=O)n(CCCCCBr)c(=O)n(CCCCCBr)c1=O
InChIInChI=1S/C14H23Br2N3O3/c1-17-12(20)18(10-6-2-4-8-15)14(22)19(13(17)21)11-7-3-5-9-16/h2-11H2,1H3
InChIKeyFNBLQYOHZDHLGL-UHFFFAOYSA-N
MW441.16 g/mol
LogP1.84
Rot. Bonds10

About 1,3-bis(5-bromopentyl)-5-methyl-1,3,5-triazinane-2,4,6-trione

1,3-bis(5-bromopentyl)-5-methyl-1,3,5-triazinane-2,4,6-trione (PubChem CID 15472270) has the molecular formula C14H23Br2N3O3 and a molecular weight of 441.16 g/mol. Its IUPAC name is 1,3-bis(5-bromopentyl)-5-methyl-1,3,5-triazinane-2,4,6-trione.

Molecular Properties

Compound Name1,3-bis(5-bromopentyl)-5-methyl-1,3,5-triazinane-2,4,6-trione
PubChem CID15472270
Molecular FormulaC14H23Br2N3O3
Molecular Weight441.16 g/mol
Exact Mass439.01
IUPAC Name1,3-bis(5-bromopentyl)-5-methyl-1,3,5-triazinane-2,4,6-trione
SMILESCn1c(=O)n(CCCCCBr)c(=O)n(CCCCCBr)c1=O
InChIInChI=1S/C14H23Br2N3O3/c1-17-12(20)18(10-6-2-4-8-15)14(22)19(13(17)21)11-7-3-5-9-16/h2-11H2,1H3
InChIKeyFNBLQYOHZDHLGL-UHFFFAOYSA-N
XLogP1.84
TPSA66.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.16
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 1,3-bis(5-bromopentyl)-5-methyl-1,3,5-triazinane-2,4,6-trione 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

1,3,5-tris(3-bromopropyl)-1,3,5-triazinane-2,4,6-trione
CID 18373663
1,3-dihexyl-5-methyl-1,3,5-triazinane-2,4,6-trione
CID 140791594
1-(8-bromooctyl)-3,6-dimethylpyrimidine-2,4-dione
CID 2063415
1,3-bis(3-hydroxypropyl)-5-methyl-1,3,5-triazinane-2,4,6-trione
CID 12062943
6-[3-(6-cyanatohexyl)-5-methyl-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexyl cyanate
CID 156532615
1-(7-bromoheptyl)-3,7-dimethylpurine-2,6-dione
CID 23313665
1-butyl-3-ethyl-5-methyl-1,3,5-triazinane-2,4,6-trione
CID 166726321
1-methyl-3-nonyl-5-prop-2-enyl-1,3,5-triazinane-2,4,6-trione
CID 90337163
methane;molecular iodine;1,3,5-triheptyl-1,3,5-triazinane-2,4,6-trione
CID 161402210
3-(6-bromohexyl)-4-hydroxy-1,3-thiazol-2-one
CID 91455730
1,3-dimethyl-5-[4-(oxiran-2-yl)butyl]-1,3,5-triazinane-2,4,6-trione;1,3-dimethyl-5-[3-(oxiran-2-yl)propyl]-1,3,5-triazinane-2,4,6-trione;1-methyl-3,5-bis[4-(oxiran-2-yl)butyl]-1,3,5-triazinane-2,4,6-trione;1-methyl-3,5-bis[3-(oxiran-2-yl)propyl]-1,3,5-triazinane-2,4,6-trione
CID 161213190
1-(9-bromononyl)-3-methylimidazol-2-one
CID 105343172

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(5-bromopentyl)-5-methyl-1,3,5-triazinane-2,4,6-trione?
The IUPAC name of 1,3-bis(5-bromopentyl)-5-methyl-1,3,5-triazinane-2,4,6-trione (CID 15472270) is 1,3-bis(5-bromopentyl)-5-methyl-1,3,5-triazinane-2,4,6-trione.
What is the SMILES notation for 1,3-bis(5-bromopentyl)-5-methyl-1,3,5-triazinane-2,4,6-trione?
The canonical SMILES for 1,3-bis(5-bromopentyl)-5-methyl-1,3,5-triazinane-2,4,6-trione is Cn1c(=O)n(CCCCCBr)c(=O)n(CCCCCBr)c1=O.
What is the InChIKey of 1,3-bis(5-bromopentyl)-5-methyl-1,3,5-triazinane-2,4,6-trione?
The InChIKey is FNBLQYOHZDHLGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23Br2N3O3/c1-17-12(20)18(10-6-2-4-8-15)14(22)19(13(17)21)11-7-3-5-9-16/h2-11H2,1H3.
What are the key properties of 1,3-bis(5-bromopentyl)-5-methyl-1,3,5-triazinane-2,4,6-trione?
1,3-bis(5-bromopentyl)-5-methyl-1,3,5-triazinane-2,4,6-trione has a molecular weight of 441.16 g/mol, XLogP of 1.84, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(5-bromopentyl)-5-methyl-1,3,5-triazinane-2,4,6-trione is sourced from PubChem (CID 15472270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).