5-methyl-1-(4-propan-2-yloxybutyl)-1,3-diazinane-2,4,6-trione

C12H20N2O4 — CID 106006121

IUPAC5-methyl-1-(4-propan-2-yloxybutyl)-1,3-diazinane-2,4,6-trione
SMILESCC(C)OCCCCN1C(=O)NC(=O)C(C)C1=O
InChIInChI=1S/C12H20N2O4/c1-8(2)18-7-5-4-6-14-11(16)9(3)10(15)13-12(14)17/h8-9H,4-7H2,1-3H3,(H,13,15,17)
InChIKeyCXLOEZIGFJHUFQ-UHFFFAOYSA-N
MW256.30 g/mol
LogP0.91
Rot. Bonds6

About 5-methyl-1-(4-propan-2-yloxybutyl)-1,3-diazinane-2,4,6-trione

5-methyl-1-(4-propan-2-yloxybutyl)-1,3-diazinane-2,4,6-trione (PubChem CID 106006121) has the molecular formula C12H20N2O4 and a molecular weight of 256.30 g/mol. Its IUPAC name is 5-methyl-1-(4-propan-2-yloxybutyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-methyl-1-(4-propan-2-yloxybutyl)-1,3-diazinane-2,4,6-trione
PubChem CID106006121
Molecular FormulaC12H20N2O4
Molecular Weight256.30 g/mol
Exact Mass256.14
IUPAC Name5-methyl-1-(4-propan-2-yloxybutyl)-1,3-diazinane-2,4,6-trione
SMILESCC(C)OCCCCN1C(=O)NC(=O)C(C)C1=O
InChIInChI=1S/C12H20N2O4/c1-8(2)18-7-5-4-6-14-11(16)9(3)10(15)13-12(14)17/h8-9H,4-7H2,1-3H3,(H,13,15,17)
InChIKeyCXLOEZIGFJHUFQ-UHFFFAOYSA-N
XLogP0.91
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-(4-propan-2-yloxybutyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-methyl-1-(4-propan-2-yloxybutyl)-1,3-diazinane-2,4,6-trione (CID 106006121) is 5-methyl-1-(4-propan-2-yloxybutyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-methyl-1-(4-propan-2-yloxybutyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-methyl-1-(4-propan-2-yloxybutyl)-1,3-diazinane-2,4,6-trione is CC(C)OCCCCN1C(=O)NC(=O)C(C)C1=O.
What is the InChIKey of 5-methyl-1-(4-propan-2-yloxybutyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is CXLOEZIGFJHUFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O4/c1-8(2)18-7-5-4-6-14-11(16)9(3)10(15)13-12(14)17/h8-9H,4-7H2,1-3H3,(H,13,15,17).
What are the key properties of 5-methyl-1-(4-propan-2-yloxybutyl)-1,3-diazinane-2,4,6-trione?
5-methyl-1-(4-propan-2-yloxybutyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 256.30 g/mol, XLogP of 0.91, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-(4-propan-2-yloxybutyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 106006121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).