1-butyl-5-ethyl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione

C13H20N2O3 — CID 139329495

IUPAC1-butyl-5-ethyl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione
SMILESC=CCC1(CC)C(=O)NC(=O)N(CCCC)C1=O
InChIInChI=1S/C13H20N2O3/c1-4-7-9-15-11(17)13(6-3,8-5-2)10(16)14-12(15)18/h5H,2,4,6-9H2,1,3H3,(H,14,16,18)
InChIKeyQNGPMNSOHVLAON-UHFFFAOYSA-N
MW252.31 g/mol
LogP1.84
Rot. Bonds6

About 1-butyl-5-ethyl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione

1-butyl-5-ethyl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione (PubChem CID 139329495) has the molecular formula C13H20N2O3 and a molecular weight of 252.31 g/mol. Its IUPAC name is 1-butyl-5-ethyl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name1-butyl-5-ethyl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione
PubChem CID139329495
Molecular FormulaC13H20N2O3
Molecular Weight252.31 g/mol
Exact Mass252.15
IUPAC Name1-butyl-5-ethyl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione
SMILESC=CCC1(CC)C(=O)NC(=O)N(CCCC)C1=O
InChIInChI=1S/C13H20N2O3/c1-4-7-9-15-11(17)13(6-3,8-5-2)10(16)14-12(15)18/h5H,2,4,6-9H2,1,3H3,(H,14,16,18)
InChIKeyQNGPMNSOHVLAON-UHFFFAOYSA-N
XLogP1.84
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 51.84
H-Bond Donors ≤ 51
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 1-butyl-5-ethyl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione?
The IUPAC name of 1-butyl-5-ethyl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione (CID 139329495) is 1-butyl-5-ethyl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 1-butyl-5-ethyl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 1-butyl-5-ethyl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione is C=CCC1(CC)C(=O)NC(=O)N(CCCC)C1=O.
What is the InChIKey of 1-butyl-5-ethyl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione?
The InChIKey is QNGPMNSOHVLAON-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3/c1-4-7-9-15-11(17)13(6-3,8-5-2)10(16)14-12(15)18/h5H,2,4,6-9H2,1,3H3,(H,14,16,18).
What are the key properties of 1-butyl-5-ethyl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione?
1-butyl-5-ethyl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione has a molecular weight of 252.31 g/mol, XLogP of 1.84, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-5-ethyl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 139329495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).