5,5-dibutyl-6-imino-1-methyl-1,3-diazinane-2,4-dione

C13H23N3O2 — CID 3108412

IUPAC5,5-dibutyl-6-imino-1-methyl-1,3-diazinane-2,4-dione
SMILES[H]/N=C1\N(C)C(=O)NC(=O)C1(CCCC)CCCC
InChIInChI=1S/C13H23N3O2/c1-4-6-8-13(9-7-5-2)10(14)16(3)12(18)15-11(13)17/h14H,4-9H2,1-3H3,(H,15,17,18)/b14-10-
InChIKeyFJWMAXKOSYSWII-UVTDQMKNSA-N
MW253.35 g/mol
LogP2.51
Rot. Bonds6

About 5,5-dibutyl-6-imino-1-methyl-1,3-diazinane-2,4-dione

5,5-dibutyl-6-imino-1-methyl-1,3-diazinane-2,4-dione (PubChem CID 3108412) has the molecular formula C13H23N3O2 and a molecular weight of 253.35 g/mol. Its IUPAC name is 5,5-dibutyl-6-imino-1-methyl-1,3-diazinane-2,4-dione.

Molecular Properties

Compound Name5,5-dibutyl-6-imino-1-methyl-1,3-diazinane-2,4-dione
PubChem CID3108412
Molecular FormulaC13H23N3O2
Molecular Weight253.35 g/mol
Exact Mass253.18
IUPAC Name5,5-dibutyl-6-imino-1-methyl-1,3-diazinane-2,4-dione
SMILES[H]/N=C1\N(C)C(=O)NC(=O)C1(CCCC)CCCC
InChIInChI=1S/C13H23N3O2/c1-4-6-8-13(9-7-5-2)10(14)16(3)12(18)15-11(13)17/h14H,4-9H2,1-3H3,(H,15,17,18)/b14-10-
InChIKeyFJWMAXKOSYSWII-UVTDQMKNSA-N
XLogP2.51
TPSA73.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.35
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,5-dibutyl-6-imino-1-methyl-1,3-diazinane-2,4-dione?
The IUPAC name of 5,5-dibutyl-6-imino-1-methyl-1,3-diazinane-2,4-dione (CID 3108412) is 5,5-dibutyl-6-imino-1-methyl-1,3-diazinane-2,4-dione.
What is the SMILES notation for 5,5-dibutyl-6-imino-1-methyl-1,3-diazinane-2,4-dione?
The canonical SMILES for 5,5-dibutyl-6-imino-1-methyl-1,3-diazinane-2,4-dione is [H]/N=C1\N(C)C(=O)NC(=O)C1(CCCC)CCCC.
What is the InChIKey of 5,5-dibutyl-6-imino-1-methyl-1,3-diazinane-2,4-dione?
The InChIKey is FJWMAXKOSYSWII-UVTDQMKNSA-N. The full InChI is InChI=1S/C13H23N3O2/c1-4-6-8-13(9-7-5-2)10(14)16(3)12(18)15-11(13)17/h14H,4-9H2,1-3H3,(H,15,17,18)/b14-10-.
What are the key properties of 5,5-dibutyl-6-imino-1-methyl-1,3-diazinane-2,4-dione?
5,5-dibutyl-6-imino-1-methyl-1,3-diazinane-2,4-dione has a molecular weight of 253.35 g/mol, XLogP of 2.51, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dibutyl-6-imino-1-methyl-1,3-diazinane-2,4-dione is sourced from PubChem (CID 3108412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).