1-butan-2-yl-5,5-diethyl-1,3-diazinane-2,4,6-trione

C12H20N2O3 — CID 604008

IUPAC1-butan-2-yl-5,5-diethyl-1,3-diazinane-2,4,6-trione
SMILESCCC(C)N1C(=O)NC(=O)C(CC)(CC)C1=O
InChIInChI=1S/C12H20N2O3/c1-5-8(4)14-10(16)12(6-2,7-3)9(15)13-11(14)17/h8H,5-7H2,1-4H3,(H,13,15,17)
InChIKeyNXNVKAQQWXFSTQ-UHFFFAOYSA-N
MW240.30 g/mol
LogP1.67
Rot. Bonds4

About 1-butan-2-yl-5,5-diethyl-1,3-diazinane-2,4,6-trione

1-butan-2-yl-5,5-diethyl-1,3-diazinane-2,4,6-trione (PubChem CID 604008) has the molecular formula C12H20N2O3 and a molecular weight of 240.30 g/mol. Its IUPAC name is 1-butan-2-yl-5,5-diethyl-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name1-butan-2-yl-5,5-diethyl-1,3-diazinane-2,4,6-trione
PubChem CID604008
Molecular FormulaC12H20N2O3
Molecular Weight240.30 g/mol
Exact Mass240.15
IUPAC Name1-butan-2-yl-5,5-diethyl-1,3-diazinane-2,4,6-trione
SMILESCCC(C)N1C(=O)NC(=O)C(CC)(CC)C1=O
InChIInChI=1S/C12H20N2O3/c1-5-8(4)14-10(16)12(6-2,7-3)9(15)13-11(14)17/h8H,5-7H2,1-4H3,(H,13,15,17)
InChIKeyNXNVKAQQWXFSTQ-UHFFFAOYSA-N
XLogP1.67
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Metharbital
CID 4099
5,5-Diethyl-1,3-dimethyl-2,4,6(1H,3H,5H)-pyrimidinetrione
CID 12847
1-Cyclohexyl-5-ethylbarbituric acid
CID 13276
5,5-Diethyldihydropyrimidine-2,4(1h,3h)-dione
CID 239592
Barbituric acid, 1-allyl-5,5-diethyl-
CID 24186
2,4,6(1H,3H,5H)-Pyrimidinetrione, 5,5-diethyl-1-((methylthio)methyl)-
CID 545007
5-ethyl-5-(2-(ethylamino)ethyl)-2,4,6(1H,3H,5H)-pyrimidinetrione
CID 257295
Tetraethylbarbituric acid
CID 3026975
Barbituric acid, 5-(4-(dimethylamino)-2-butynyl)-5-ethyl-
CID 14368
Barbituric acid, 5-ethyl-5-(4-(1-pyrrolidinyl)-2-butynyl)-
CID 14384
Barbituric acid, 5-(4-(diethylamino)-2-butynyl)-5-ethyl-, hydrochloride
CID 15932
5-(Butan-2-yl)-6-hydroxy-3,5-dimethylpyrimidine-2,4(3H,5H)-dione
CID 20324

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-5,5-diethyl-1,3-diazinane-2,4,6-trione?
The IUPAC name of 1-butan-2-yl-5,5-diethyl-1,3-diazinane-2,4,6-trione (CID 604008) is 1-butan-2-yl-5,5-diethyl-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 1-butan-2-yl-5,5-diethyl-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 1-butan-2-yl-5,5-diethyl-1,3-diazinane-2,4,6-trione is CCC(C)N1C(=O)NC(=O)C(CC)(CC)C1=O.
What is the InChIKey of 1-butan-2-yl-5,5-diethyl-1,3-diazinane-2,4,6-trione?
The InChIKey is NXNVKAQQWXFSTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O3/c1-5-8(4)14-10(16)12(6-2,7-3)9(15)13-11(14)17/h8H,5-7H2,1-4H3,(H,13,15,17).
What are the key properties of 1-butan-2-yl-5,5-diethyl-1,3-diazinane-2,4,6-trione?
1-butan-2-yl-5,5-diethyl-1,3-diazinane-2,4,6-trione has a molecular weight of 240.30 g/mol, XLogP of 1.67, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-5,5-diethyl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 604008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).