5,5-diethyl-1-methyl-2-propan-2-ylimino-1,3-diazinane-4,6-dione

C12H21N3O2 — CID 135410615

IUPAC5,5-diethyl-1-methyl-2-propan-2-ylimino-1,3-diazinane-4,6-dione
SMILESCCC1(CC)C(=O)N/C(=N\C(C)C)N(C)C1=O
InChIInChI=1S/C12H21N3O2/c1-6-12(7-2)9(16)14-11(13-8(3)4)15(5)10(12)17/h8H,6-7H2,1-5H3,(H,13,14,16)
InChIKeyYHOARGCNEUHLPY-UHFFFAOYSA-N
MW239.32 g/mol
LogP1.15
Rot. Bonds3

About 5,5-diethyl-1-methyl-2-propan-2-ylimino-1,3-diazinane-4,6-dione

5,5-diethyl-1-methyl-2-propan-2-ylimino-1,3-diazinane-4,6-dione (PubChem CID 135410615) has the molecular formula C12H21N3O2 and a molecular weight of 239.32 g/mol. Its IUPAC name is 5,5-diethyl-1-methyl-2-propan-2-ylimino-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5,5-diethyl-1-methyl-2-propan-2-ylimino-1,3-diazinane-4,6-dione
PubChem CID135410615
Molecular FormulaC12H21N3O2
Molecular Weight239.32 g/mol
Exact Mass239.16
IUPAC Name5,5-diethyl-1-methyl-2-propan-2-ylimino-1,3-diazinane-4,6-dione
SMILESCCC1(CC)C(=O)N/C(=N\C(C)C)N(C)C1=O
InChIInChI=1S/C12H21N3O2/c1-6-12(7-2)9(16)14-11(13-8(3)4)15(5)10(12)17/h8H,6-7H2,1-5H3,(H,13,14,16)
InChIKeyYHOARGCNEUHLPY-UHFFFAOYSA-N
XLogP1.15
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.32
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,5-diethyl-1-methyl-2-propan-2-ylimino-1,3-diazinane-4,6-dione?
The IUPAC name of 5,5-diethyl-1-methyl-2-propan-2-ylimino-1,3-diazinane-4,6-dione (CID 135410615) is 5,5-diethyl-1-methyl-2-propan-2-ylimino-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5,5-diethyl-1-methyl-2-propan-2-ylimino-1,3-diazinane-4,6-dione?
The canonical SMILES for 5,5-diethyl-1-methyl-2-propan-2-ylimino-1,3-diazinane-4,6-dione is CCC1(CC)C(=O)N/C(=N\C(C)C)N(C)C1=O.
What is the InChIKey of 5,5-diethyl-1-methyl-2-propan-2-ylimino-1,3-diazinane-4,6-dione?
The InChIKey is YHOARGCNEUHLPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O2/c1-6-12(7-2)9(16)14-11(13-8(3)4)15(5)10(12)17/h8H,6-7H2,1-5H3,(H,13,14,16).
What are the key properties of 5,5-diethyl-1-methyl-2-propan-2-ylimino-1,3-diazinane-4,6-dione?
5,5-diethyl-1-methyl-2-propan-2-ylimino-1,3-diazinane-4,6-dione has a molecular weight of 239.32 g/mol, XLogP of 1.15, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-diethyl-1-methyl-2-propan-2-ylimino-1,3-diazinane-4,6-dione is sourced from PubChem (CID 135410615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).