5-(3-methylbutyl)-5-[(2-oxopyrrolidin-1-yl)methyl]-1,3-diazinane-2,4,6-trione

C14H21N3O4 — CID 3698101

IUPAC5-(3-methylbutyl)-5-[(2-oxopyrrolidin-1-yl)methyl]-1,3-diazinane-2,4,6-trione
SMILESCC(C)CCC1(CN2CCCC2=O)C(=O)NC(=O)NC1=O
InChIInChI=1S/C14H21N3O4/c1-9(2)5-6-14(8-17-7-3-4-10(17)18)11(19)15-13(21)16-12(14)20/h9H,3-8H2,1-2H3,(H2,15,16,19,20,21)
InChIKeyKIXLLUDDWPPWIW-UHFFFAOYSA-N
MW295.34 g/mol
LogP0.40
Rot. Bonds5

About 5-(3-methylbutyl)-5-[(2-oxopyrrolidin-1-yl)methyl]-1,3-diazinane-2,4,6-trione

5-(3-methylbutyl)-5-[(2-oxopyrrolidin-1-yl)methyl]-1,3-diazinane-2,4,6-trione (PubChem CID 3698101) has the molecular formula C14H21N3O4 and a molecular weight of 295.34 g/mol. Its IUPAC name is 5-(3-methylbutyl)-5-[(2-oxopyrrolidin-1-yl)methyl]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-(3-methylbutyl)-5-[(2-oxopyrrolidin-1-yl)methyl]-1,3-diazinane-2,4,6-trione
PubChem CID3698101
Molecular FormulaC14H21N3O4
Molecular Weight295.34 g/mol
Exact Mass295.15
IUPAC Name5-(3-methylbutyl)-5-[(2-oxopyrrolidin-1-yl)methyl]-1,3-diazinane-2,4,6-trione
SMILESCC(C)CCC1(CN2CCCC2=O)C(=O)NC(=O)NC1=O
InChIInChI=1S/C14H21N3O4/c1-9(2)5-6-14(8-17-7-3-4-10(17)18)11(19)15-13(21)16-12(14)20/h9H,3-8H2,1-2H3,(H2,15,16,19,20,21)
InChIKeyKIXLLUDDWPPWIW-UHFFFAOYSA-N
XLogP0.40
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 50.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-(3-methylbutyl)-5-[(2-oxopyrrolidin-1-yl)methyl]-1,3-diazinane-2,4,6-trione with MolForge

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Related Compounds

Barbituric acid,5(1mebu)-5-ET-1-ME
CID 42472
Barbituric acid, 1,5-dimethyl-5-(1-methylbutyl)-
CID 48457
5-butyl-5-((2-oxopyrrolidin-1-yl)methyl)pyrimidine-2,4,6(1H,3H,5H)-trione
CID 660343
Barbituric acid, 5-ethyl-5-(1-ethylpropyl)-1-methyl-
CID 48734
5-(Butan-2-yl)-5-ethyl-6-hydroxy-3-methylpyrimidine-2,4(3H,5H)-dione
CID 49178
9-Ethyl-7,9-diazaspiro[4.5]decane-6,8,10-trione
CID 257167
9-Methyl-7,9-diazaspiro[4.5]decane-6,8,10-trione
CID 257161
Barbituric acid, 5-butyl-5-ethyl-1-methyl-
CID 20277
Barbituric acid, 1,5-diethyl-5-(1-methylbutyl)-
CID 42473
Barbituric acid, 5-ethyl-1-methyl-5-propyl-
CID 43605
Barbituric acid, 1,5-diethyl-5-isopentyl-
CID 48434
6-Hydroxy-3,5-dimethyl-5-(3-methylbutyl)pyrimidine-2,4(3H,5H)-dione
CID 48454

Frequently Asked Questions

What is the IUPAC name of 5-(3-methylbutyl)-5-[(2-oxopyrrolidin-1-yl)methyl]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-(3-methylbutyl)-5-[(2-oxopyrrolidin-1-yl)methyl]-1,3-diazinane-2,4,6-trione (CID 3698101) is 5-(3-methylbutyl)-5-[(2-oxopyrrolidin-1-yl)methyl]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-(3-methylbutyl)-5-[(2-oxopyrrolidin-1-yl)methyl]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-(3-methylbutyl)-5-[(2-oxopyrrolidin-1-yl)methyl]-1,3-diazinane-2,4,6-trione is CC(C)CCC1(CN2CCCC2=O)C(=O)NC(=O)NC1=O.
What is the InChIKey of 5-(3-methylbutyl)-5-[(2-oxopyrrolidin-1-yl)methyl]-1,3-diazinane-2,4,6-trione?
The InChIKey is KIXLLUDDWPPWIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O4/c1-9(2)5-6-14(8-17-7-3-4-10(17)18)11(19)15-13(21)16-12(14)20/h9H,3-8H2,1-2H3,(H2,15,16,19,20,21).
What are the key properties of 5-(3-methylbutyl)-5-[(2-oxopyrrolidin-1-yl)methyl]-1,3-diazinane-2,4,6-trione?
5-(3-methylbutyl)-5-[(2-oxopyrrolidin-1-yl)methyl]-1,3-diazinane-2,4,6-trione has a molecular weight of 295.34 g/mol, XLogP of 0.40, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methylbutyl)-5-[(2-oxopyrrolidin-1-yl)methyl]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 3698101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).