5-butan-2-yl-1,3-dimethyl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione

C13H20N2O3 — CID 606974

IUPAC5-butan-2-yl-1,3-dimethyl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione
SMILESC=CCC1(C(C)CC)C(=O)N(C)C(=O)N(C)C1=O
InChIInChI=1S/C13H20N2O3/c1-6-8-13(9(3)7-2)10(16)14(4)12(18)15(5)11(13)17/h6,9H,1,7-8H2,2-5H3
InChIKeyCDKJETHMMUVSNV-UHFFFAOYSA-N
MW252.31 g/mol
LogP1.65
Rot. Bonds4

About 5-butan-2-yl-1,3-dimethyl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione

5-butan-2-yl-1,3-dimethyl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione (PubChem CID 606974) has the molecular formula C13H20N2O3 and a molecular weight of 252.31 g/mol. Its IUPAC name is 5-butan-2-yl-1,3-dimethyl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-butan-2-yl-1,3-dimethyl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione
PubChem CID606974
Molecular FormulaC13H20N2O3
Molecular Weight252.31 g/mol
Exact Mass252.15
IUPAC Name5-butan-2-yl-1,3-dimethyl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione
SMILESC=CCC1(C(C)CC)C(=O)N(C)C(=O)N(C)C1=O
InChIInChI=1S/C13H20N2O3/c1-6-8-13(9(3)7-2)10(16)14(4)12(18)15(5)11(13)17/h6,9H,1,7-8H2,2-5H3
InChIKeyCDKJETHMMUVSNV-UHFFFAOYSA-N
XLogP1.65
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-butan-2-yl-1,3-dimethyl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-butan-2-yl-1,3-dimethyl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione (CID 606974) is 5-butan-2-yl-1,3-dimethyl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-butan-2-yl-1,3-dimethyl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-butan-2-yl-1,3-dimethyl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione is C=CCC1(C(C)CC)C(=O)N(C)C(=O)N(C)C1=O.
What is the InChIKey of 5-butan-2-yl-1,3-dimethyl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione?
The InChIKey is CDKJETHMMUVSNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3/c1-6-8-13(9(3)7-2)10(16)14(4)12(18)15(5)11(13)17/h6,9H,1,7-8H2,2-5H3.
What are the key properties of 5-butan-2-yl-1,3-dimethyl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione?
5-butan-2-yl-1,3-dimethyl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione has a molecular weight of 252.31 g/mol, XLogP of 1.65, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butan-2-yl-1,3-dimethyl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 606974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).