5-(3-fluoropropyl)-5-(3-methylbutyl)-1,3-diazinane-2,4,6-trione

C12H19FN2O3 — CID 89447709

IUPAC5-(3-fluoropropyl)-5-(3-methylbutyl)-1,3-diazinane-2,4,6-trione
SMILESCC(C)CCC1(CCCF)C(=O)NC(=O)NC1=O
InChIInChI=1S/C12H19FN2O3/c1-8(2)4-6-12(5-3-7-13)9(16)14-11(18)15-10(12)17/h8H,3-7H2,1-2H3,(H2,14,15,16,17,18)
InChIKeyULEYLDBQOORDBM-UHFFFAOYSA-N
MW258.29 g/mol
LogP1.52
Rot. Bonds6

About 5-(3-fluoropropyl)-5-(3-methylbutyl)-1,3-diazinane-2,4,6-trione

5-(3-fluoropropyl)-5-(3-methylbutyl)-1,3-diazinane-2,4,6-trione (PubChem CID 89447709) has the molecular formula C12H19FN2O3 and a molecular weight of 258.29 g/mol. Its IUPAC name is 5-(3-fluoropropyl)-5-(3-methylbutyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-(3-fluoropropyl)-5-(3-methylbutyl)-1,3-diazinane-2,4,6-trione
PubChem CID89447709
Molecular FormulaC12H19FN2O3
Molecular Weight258.29 g/mol
Exact Mass258.14
IUPAC Name5-(3-fluoropropyl)-5-(3-methylbutyl)-1,3-diazinane-2,4,6-trione
SMILESCC(C)CCC1(CCCF)C(=O)NC(=O)NC1=O
InChIInChI=1S/C12H19FN2O3/c1-8(2)4-6-12(5-3-7-13)9(16)14-11(18)15-10(12)17/h8H,3-7H2,1-2H3,(H2,14,15,16,17,18)
InChIKeyULEYLDBQOORDBM-UHFFFAOYSA-N
XLogP1.52
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.29
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-ethyl-5-(3-methylbutyl)-1,3-diazinane-2,4,6-trione;hydrofluoride
CID 70470534
5-(hydroxymethyl)-5-(3-methylbutyl)-1,3-diazinane-2,4,6-trione
CID 14242291
sodium 5-but-3-enyl-5-(3-methylbutyl)-1,3-diazinane-2,4,6-trione
CID 54606407
5-(3-methylbutyl)-5-(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione
CID 1224379
5,5-dihexyl-1,3-diazinane-2,4,6-trione
CID 15536734
5-(3-aminopropyl)-5-ethyl-1,3-diazinane-2,4,6-trione
CID 19911803
5-ethyl-5-(2-ethyl-5-methylhexyl)-1,3-diazinane-2,4,6-trione
CID 3050733
5-(2-hydroxypropyl)-5-(3-methylbutyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 10635924
sodium 5-ethyl-5-(3-methylbutyl)pyrimidin-3-ide-2,4,6-trione
CID 13389383
2-[5-(2-methylpropyl)-2,4,6-trioxo-1,3-diazinan-5-yl]acetic acid
CID 10728842
sodium 5-ethyl-5-(3-methylbutyl)-4,6-dioxo-1H-pyrimidine-2-thiolate
CID 90476454
sodium 5-(ethylsulfanylmethyl)-5-(3-methylbutyl)-2,6-dioxopyrimidin-4-olate
CID 102240083

Frequently Asked Questions

What is the IUPAC name of 5-(3-fluoropropyl)-5-(3-methylbutyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-(3-fluoropropyl)-5-(3-methylbutyl)-1,3-diazinane-2,4,6-trione (CID 89447709) is 5-(3-fluoropropyl)-5-(3-methylbutyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-(3-fluoropropyl)-5-(3-methylbutyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-(3-fluoropropyl)-5-(3-methylbutyl)-1,3-diazinane-2,4,6-trione is CC(C)CCC1(CCCF)C(=O)NC(=O)NC1=O.
What is the InChIKey of 5-(3-fluoropropyl)-5-(3-methylbutyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is ULEYLDBQOORDBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19FN2O3/c1-8(2)4-6-12(5-3-7-13)9(16)14-11(18)15-10(12)17/h8H,3-7H2,1-2H3,(H2,14,15,16,17,18).
What are the key properties of 5-(3-fluoropropyl)-5-(3-methylbutyl)-1,3-diazinane-2,4,6-trione?
5-(3-fluoropropyl)-5-(3-methylbutyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 258.29 g/mol, XLogP of 1.52, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-fluoropropyl)-5-(3-methylbutyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 89447709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).