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

C10H16N2O4 — CID 14242291

IUPAC5-(hydroxymethyl)-5-(3-methylbutyl)-1,3-diazinane-2,4,6-trione
SMILESCC(C)CCC1(CO)C(=O)NC(=O)NC1=O
InChIInChI=1S/C10H16N2O4/c1-6(2)3-4-10(5-13)7(14)11-9(16)12-8(10)15/h6,13H,3-5H2,1-2H3,(H2,11,12,14,15,16)
InChIKeyPLRQKXHOEOJWPS-UHFFFAOYSA-N
MW228.25 g/mol
LogP-0.23
Rot. Bonds4

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

5-(hydroxymethyl)-5-(3-methylbutyl)-1,3-diazinane-2,4,6-trione (PubChem CID 14242291) has the molecular formula C10H16N2O4 and a molecular weight of 228.25 g/mol. Its IUPAC name is 5-(hydroxymethyl)-5-(3-methylbutyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-(hydroxymethyl)-5-(3-methylbutyl)-1,3-diazinane-2,4,6-trione
PubChem CID14242291
Molecular FormulaC10H16N2O4
Molecular Weight228.25 g/mol
Exact Mass228.11
IUPAC Name5-(hydroxymethyl)-5-(3-methylbutyl)-1,3-diazinane-2,4,6-trione
SMILESCC(C)CCC1(CO)C(=O)NC(=O)NC1=O
InChIInChI=1S/C10H16N2O4/c1-6(2)3-4-10(5-13)7(14)11-9(16)12-8(10)15/h6,13H,3-5H2,1-2H3,(H2,11,12,14,15,16)
InChIKeyPLRQKXHOEOJWPS-UHFFFAOYSA-N
XLogP-0.23
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.25
LogP ≤ 5-0.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-(3-fluoropropyl)-5-(3-methylbutyl)-1,3-diazinane-2,4,6-trione
CID 89447709
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
2-[5-(2-methylpropyl)-2,4,6-trioxo-1,3-diazinan-5-yl]acetic acid
CID 10728842
5-(2-hydroxypropyl)-5-(3-methylbutyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 10635924
5-ethyl-5-(2-ethyl-5-methylhexyl)-1,3-diazinane-2,4,6-trione
CID 3050733
5-(2-hydroxypropyl)-5-propyl-1,3-diazinane-2,4,6-trione
CID 528894
sodium 5-ethyl-5-(3-methylbutyl)pyrimidin-3-ide-2,4,6-trione
CID 13389383
sodium 5-ethyl-5-(3-methylbutyl)-4,6-dioxo-1H-pyrimidine-2-thiolate
CID 90476454
5,5-diethyl-1,3-diazinane-2,4,6-trione;hydrochloride
CID 22163315
5-(hydroxyamino)-5-(2-methylpropyl)-1,3-diazinane-2,4,6-trione
CID 118541147

Frequently Asked Questions

What is the IUPAC name of 5-(hydroxymethyl)-5-(3-methylbutyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-(hydroxymethyl)-5-(3-methylbutyl)-1,3-diazinane-2,4,6-trione (CID 14242291) is 5-(hydroxymethyl)-5-(3-methylbutyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-(hydroxymethyl)-5-(3-methylbutyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-(hydroxymethyl)-5-(3-methylbutyl)-1,3-diazinane-2,4,6-trione is CC(C)CCC1(CO)C(=O)NC(=O)NC1=O.
What is the InChIKey of 5-(hydroxymethyl)-5-(3-methylbutyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is PLRQKXHOEOJWPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O4/c1-6(2)3-4-10(5-13)7(14)11-9(16)12-8(10)15/h6,13H,3-5H2,1-2H3,(H2,11,12,14,15,16).
What are the key properties of 5-(hydroxymethyl)-5-(3-methylbutyl)-1,3-diazinane-2,4,6-trione?
5-(hydroxymethyl)-5-(3-methylbutyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 228.25 g/mol, XLogP of -0.23, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(hydroxymethyl)-5-(3-methylbutyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 14242291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).