1,3-dibutyl-2,4,6-trioxo-1,3-diazinane-5-carboximidamide

C13H22N4O3 — CID 91933455

IUPAC1,3-dibutyl-2,4,6-trioxo-1,3-diazinane-5-carboximidamide
SMILES[H]/N=C(\N)C1C(=O)N(CCCC)C(=O)N(CCCC)C1=O
InChIInChI=1S/C13H22N4O3/c1-3-5-7-16-11(18)9(10(14)15)12(19)17(13(16)20)8-6-4-2/h9H,3-8H2,1-2H3,(H3,14,15)
InChIKeyGFVMKTXDKGEGKN-UHFFFAOYSA-N
MW282.34 g/mol
LogP0.93
Rot. Bonds7

About 1,3-dibutyl-2,4,6-trioxo-1,3-diazinane-5-carboximidamide

1,3-dibutyl-2,4,6-trioxo-1,3-diazinane-5-carboximidamide (PubChem CID 91933455) has the molecular formula C13H22N4O3 and a molecular weight of 282.34 g/mol. Its IUPAC name is 1,3-dibutyl-2,4,6-trioxo-1,3-diazinane-5-carboximidamide.

Molecular Properties

Compound Name1,3-dibutyl-2,4,6-trioxo-1,3-diazinane-5-carboximidamide
PubChem CID91933455
Molecular FormulaC13H22N4O3
Molecular Weight282.34 g/mol
Exact Mass282.17
IUPAC Name1,3-dibutyl-2,4,6-trioxo-1,3-diazinane-5-carboximidamide
SMILES[H]/N=C(\N)C1C(=O)N(CCCC)C(=O)N(CCCC)C1=O
InChIInChI=1S/C13H22N4O3/c1-3-5-7-16-11(18)9(10(14)15)12(19)17(13(16)20)8-6-4-2/h9H,3-8H2,1-2H3,(H3,14,15)
InChIKeyGFVMKTXDKGEGKN-UHFFFAOYSA-N
XLogP0.93
TPSA107.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-dibutyl-2,4,6-trioxo-1,3-diazinane-5-carboximidamide?
The IUPAC name of 1,3-dibutyl-2,4,6-trioxo-1,3-diazinane-5-carboximidamide (CID 91933455) is 1,3-dibutyl-2,4,6-trioxo-1,3-diazinane-5-carboximidamide.
What is the SMILES notation for 1,3-dibutyl-2,4,6-trioxo-1,3-diazinane-5-carboximidamide?
The canonical SMILES for 1,3-dibutyl-2,4,6-trioxo-1,3-diazinane-5-carboximidamide is [H]/N=C(\N)C1C(=O)N(CCCC)C(=O)N(CCCC)C1=O.
What is the InChIKey of 1,3-dibutyl-2,4,6-trioxo-1,3-diazinane-5-carboximidamide?
The InChIKey is GFVMKTXDKGEGKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O3/c1-3-5-7-16-11(18)9(10(14)15)12(19)17(13(16)20)8-6-4-2/h9H,3-8H2,1-2H3,(H3,14,15).
What are the key properties of 1,3-dibutyl-2,4,6-trioxo-1,3-diazinane-5-carboximidamide?
1,3-dibutyl-2,4,6-trioxo-1,3-diazinane-5-carboximidamide has a molecular weight of 282.34 g/mol, XLogP of 0.93, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dibutyl-2,4,6-trioxo-1,3-diazinane-5-carboximidamide is sourced from PubChem (CID 91933455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).