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

C10H14N2O3 — CID 6464

💊View drug profile → aprobarbital
IUPAC5-propan-2-yl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione
SMILESC=CCC1(C(C)C)C(=O)NC(=O)NC1=O
InChIInChI=1S/C10H14N2O3/c1-4-5-10(6(2)3)7(13)11-9(15)12-8(10)14/h4,6H,1,5H2,2-3H3,(H2,11,12,13,14,15)
InChIKeyUORJNBVJVRLXMQ-UHFFFAOYSA-N
MW210.23 g/mol
LogP0.57
Rot. Bonds3

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

5-propan-2-yl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione (PubChem CID 6464) has the molecular formula C10H14N2O3 and a molecular weight of 210.23 g/mol. Its IUPAC name is 5-propan-2-yl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-propan-2-yl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione
PubChem CID6464
Molecular FormulaC10H14N2O3
Molecular Weight210.23 g/mol
Exact Mass210.10
IUPAC Name5-propan-2-yl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione
SMILESC=CCC1(C(C)C)C(=O)NC(=O)NC1=O
InChIInChI=1S/C10H14N2O3/c1-4-5-10(6(2)3)7(13)11-9(15)12-8(10)14/h4,6H,1,5H2,2-3H3,(H2,11,12,13,14,15)
InChIKeyUORJNBVJVRLXMQ-UHFFFAOYSA-N
XLogP0.57
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.23
LogP ≤ 50.57
H-Bond Donors ≤ 52
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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Related Compounds

Talbutal
CID 8275
Secobarbital
CID 5193
Butalbital
CID 2481
Methohexital
CID 9034
Allobarbital
CID 5842
2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-ethyl-5-(2-propenyl)-
CID 48542
Secobarbital Sodium
CID 14148199
Vinbarbital
CID 5284636
Cyclopentobarbital
CID 6454
Propallylonal
CID 11020
5-Ethyl-5-(1-methylethyl)-2,4,6(1H,3H,5H)-pyrimidinetrione
CID 6455
5-(2-Bromo-2-propen-1-yl)-5-(1-methylpropyl)-2,4,6(1H,3H,5H)-pyrimidinetrione
CID 14362

Frequently Asked Questions

What is the IUPAC name of 5-propan-2-yl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-propan-2-yl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione (CID 6464) is 5-propan-2-yl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-propan-2-yl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-propan-2-yl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione is C=CCC1(C(C)C)C(=O)NC(=O)NC1=O.
What is the InChIKey of 5-propan-2-yl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione?
The InChIKey is UORJNBVJVRLXMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O3/c1-4-5-10(6(2)3)7(13)11-9(15)12-8(10)14/h4,6H,1,5H2,2-3H3,(H2,11,12,13,14,15).
What are the key properties of 5-propan-2-yl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione?
5-propan-2-yl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione has a molecular weight of 210.23 g/mol, XLogP of 0.57, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-propan-2-yl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 6464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).