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

C12H18N2O3 — CID 5193

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IUPAC5-pentan-2-yl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione
SMILESC=CCC1(C(C)CCC)C(=O)NC(=O)NC1=O
InChIInChI=1S/C12H18N2O3/c1-4-6-8(3)12(7-5-2)9(15)13-11(17)14-10(12)16/h5,8H,2,4,6-7H2,1,3H3,(H2,13,14,15,16,17)
InChIKeyKQPKPCNLIDLUMF-UHFFFAOYSA-N
MW238.29 g/mol
LogP1.35
Rot. Bonds5

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

5-pentan-2-yl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione (PubChem CID 5193) has the molecular formula C12H18N2O3 and a molecular weight of 238.29 g/mol. Its IUPAC name is 5-pentan-2-yl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-pentan-2-yl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione
PubChem CID5193
Molecular FormulaC12H18N2O3
Molecular Weight238.29 g/mol
Exact Mass238.13
IUPAC Name5-pentan-2-yl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione
SMILESC=CCC1(C(C)CCC)C(=O)NC(=O)NC1=O
InChIInChI=1S/C12H18N2O3/c1-4-6-8(3)12(7-5-2)9(15)13-11(17)14-10(12)16/h5,8H,2,4,6-7H2,1,3H3,(H2,13,14,15,16,17)
InChIKeyKQPKPCNLIDLUMF-UHFFFAOYSA-N
XLogP1.35
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 51.35
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
Pentobarbital
CID 4737
Butalbital
CID 2481
Aprobarbital
CID 6464
Allobarbital
CID 5842
Cyclobarbital
CID 5838
Heptabarbital
CID 10518
Thiamylal
CID 3032285
2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-ethyl-5-(2-propenyl)-
CID 48542
Secobarbital Sodium
CID 14148199
Cyclopentobarbital
CID 6454
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-pentan-2-yl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-pentan-2-yl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione (CID 5193) is 5-pentan-2-yl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-pentan-2-yl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-pentan-2-yl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione is C=CCC1(C(C)CCC)C(=O)NC(=O)NC1=O.
What is the InChIKey of 5-pentan-2-yl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione?
The InChIKey is KQPKPCNLIDLUMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3/c1-4-6-8(3)12(7-5-2)9(15)13-11(17)14-10(12)16/h5,8H,2,4,6-7H2,1,3H3,(H2,13,14,15,16,17).
What are the key properties of 5-pentan-2-yl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione?
5-pentan-2-yl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione has a molecular weight of 238.29 g/mol, XLogP of 1.35, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-pentan-2-yl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 5193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).