1,3-bis(4-bromobutyl)-5,5-diethyl-1,3-diazinane-2,4,6-trione

C16H26Br2N2O3 — CID 13177929

IUPAC1,3-bis(4-bromobutyl)-5,5-diethyl-1,3-diazinane-2,4,6-trione
SMILESCCC1(CC)C(=O)N(CCCCBr)C(=O)N(CCCCBr)C1=O
InChIInChI=1S/C16H26Br2N2O3/c1-3-16(4-2)13(21)19(11-7-5-9-17)15(23)20(14(16)22)12-8-6-10-18/h3-12H2,1-2H3
InChIKeyRDRMMPPEWUIZCA-UHFFFAOYSA-N
MW454.20 g/mol
LogP3.93
Rot. Bonds10

About 1,3-bis(4-bromobutyl)-5,5-diethyl-1,3-diazinane-2,4,6-trione

1,3-bis(4-bromobutyl)-5,5-diethyl-1,3-diazinane-2,4,6-trione (PubChem CID 13177929) has the molecular formula C16H26Br2N2O3 and a molecular weight of 454.20 g/mol. Its IUPAC name is 1,3-bis(4-bromobutyl)-5,5-diethyl-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name1,3-bis(4-bromobutyl)-5,5-diethyl-1,3-diazinane-2,4,6-trione
PubChem CID13177929
Molecular FormulaC16H26Br2N2O3
Molecular Weight454.20 g/mol
Exact Mass452.03
IUPAC Name1,3-bis(4-bromobutyl)-5,5-diethyl-1,3-diazinane-2,4,6-trione
SMILESCCC1(CC)C(=O)N(CCCCBr)C(=O)N(CCCCBr)C1=O
InChIInChI=1S/C16H26Br2N2O3/c1-3-16(4-2)13(21)19(11-7-5-9-17)15(23)20(14(16)22)12-8-6-10-18/h3-12H2,1-2H3
InChIKeyRDRMMPPEWUIZCA-UHFFFAOYSA-N
XLogP3.93
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.20
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3-bis(4-bromobutyl)-5,5-diethyl-1,3-diazinane-2,4,6-trione?
The IUPAC name of 1,3-bis(4-bromobutyl)-5,5-diethyl-1,3-diazinane-2,4,6-trione (CID 13177929) is 1,3-bis(4-bromobutyl)-5,5-diethyl-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 1,3-bis(4-bromobutyl)-5,5-diethyl-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 1,3-bis(4-bromobutyl)-5,5-diethyl-1,3-diazinane-2,4,6-trione is CCC1(CC)C(=O)N(CCCCBr)C(=O)N(CCCCBr)C1=O.
What is the InChIKey of 1,3-bis(4-bromobutyl)-5,5-diethyl-1,3-diazinane-2,4,6-trione?
The InChIKey is RDRMMPPEWUIZCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26Br2N2O3/c1-3-16(4-2)13(21)19(11-7-5-9-17)15(23)20(14(16)22)12-8-6-10-18/h3-12H2,1-2H3.
What are the key properties of 1,3-bis(4-bromobutyl)-5,5-diethyl-1,3-diazinane-2,4,6-trione?
1,3-bis(4-bromobutyl)-5,5-diethyl-1,3-diazinane-2,4,6-trione has a molecular weight of 454.20 g/mol, XLogP of 3.93, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(4-bromobutyl)-5,5-diethyl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 13177929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).