5-ethyl-5-(2-hydroxy-2,3-dimethylbutyl)-1,3-diazinane-2,4,6-trione

C12H20N2O4 — CID 24190

IUPAC5-ethyl-5-(2-hydroxy-2,3-dimethylbutyl)-1,3-diazinane-2,4,6-trione
SMILESCCC1(CC(C)(O)C(C)C)C(=O)NC(=O)NC1=O
InChIInChI=1S/C12H20N2O4/c1-5-12(6-11(4,18)7(2)3)8(15)13-10(17)14-9(12)16/h7,18H,5-6H2,1-4H3,(H2,13,14,15,16,17)
InChIKeyFKFQTWRRMFBKDP-UHFFFAOYSA-N
MW256.30 g/mol
LogP0.55
Rot. Bonds4

About 5-ethyl-5-(2-hydroxy-2,3-dimethylbutyl)-1,3-diazinane-2,4,6-trione

5-ethyl-5-(2-hydroxy-2,3-dimethylbutyl)-1,3-diazinane-2,4,6-trione (PubChem CID 24190) has the molecular formula C12H20N2O4 and a molecular weight of 256.30 g/mol. Its IUPAC name is 5-ethyl-5-(2-hydroxy-2,3-dimethylbutyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-ethyl-5-(2-hydroxy-2,3-dimethylbutyl)-1,3-diazinane-2,4,6-trione
PubChem CID24190
Molecular FormulaC12H20N2O4
Molecular Weight256.30 g/mol
Exact Mass256.14
IUPAC Name5-ethyl-5-(2-hydroxy-2,3-dimethylbutyl)-1,3-diazinane-2,4,6-trione
SMILESCCC1(CC(C)(O)C(C)C)C(=O)NC(=O)NC1=O
InChIInChI=1S/C12H20N2O4/c1-5-12(6-11(4,18)7(2)3)8(15)13-10(17)14-9(12)16/h7,18H,5-6H2,1-4H3,(H2,13,14,15,16,17)
InChIKeyFKFQTWRRMFBKDP-UHFFFAOYSA-N
XLogP0.55
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 50.55
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-(1,3-Dimethylbutyl)-5-ethyl-2,4,6(1H,3H,5H)-pyrimidinetrione
CID 18079
5-Ethyl-5-(3-hydroxy-3-methylbutyl)-2,4,6(1H,3H,5H)-pyrimidinetrione
CID 121454
5-Isopropyl-5-(beta-hydroxypropyl)barbituric acid
CID 36609
Barbituric acid, 5-butyl-5-isopropyl-
CID 40952
5-Ethyl-4,6-dihydroxy-5-(2-hydroxy-2-methylbutyl)pyrimidin-2(5H)-one
CID 202134
5-(2-Hydroxypropyl)-5-(1-methylbutyl) barbituric acid
CID 324328
4'-Hydroxypentobarbitone
CID 135865
(+)-5-(1,3-Dimethylbutyl)-5-ethylbarbituric acid
CID 12830097
Diberal, (-)-
CID 12830098
5-Butyl-5-(2-hydroxyethyl)pyrimidine-2,4,6(1h,3h,5h)-trione
CID 257204
Butobarbital M (OH)
CID 528887
Dipropylbarbituric acid M (OH), #2
CID 528894

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-5-(2-hydroxy-2,3-dimethylbutyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-ethyl-5-(2-hydroxy-2,3-dimethylbutyl)-1,3-diazinane-2,4,6-trione (CID 24190) is 5-ethyl-5-(2-hydroxy-2,3-dimethylbutyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-ethyl-5-(2-hydroxy-2,3-dimethylbutyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-ethyl-5-(2-hydroxy-2,3-dimethylbutyl)-1,3-diazinane-2,4,6-trione is CCC1(CC(C)(O)C(C)C)C(=O)NC(=O)NC1=O.
What is the InChIKey of 5-ethyl-5-(2-hydroxy-2,3-dimethylbutyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is FKFQTWRRMFBKDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O4/c1-5-12(6-11(4,18)7(2)3)8(15)13-10(17)14-9(12)16/h7,18H,5-6H2,1-4H3,(H2,13,14,15,16,17).
What are the key properties of 5-ethyl-5-(2-hydroxy-2,3-dimethylbutyl)-1,3-diazinane-2,4,6-trione?
5-ethyl-5-(2-hydroxy-2,3-dimethylbutyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 256.30 g/mol, XLogP of 0.55, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-5-(2-hydroxy-2,3-dimethylbutyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 24190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).