5-[4-(dimethylamino)but-2-ynyl]-5-ethyl-1,3-diazinane-2,4,6-trione

C12H17N3O3 — CID 14368

IUPAC5-[4-(dimethylamino)but-2-ynyl]-5-ethyl-1,3-diazinane-2,4,6-trione
SMILESCCC1(CC#CCN(C)C)C(=O)NC(=O)NC1=O
InChIInChI=1S/C12H17N3O3/c1-4-12(7-5-6-8-15(2)3)9(16)13-11(18)14-10(12)17/h4,7-8H2,1-3H3,(H2,13,14,16,17,18)
InChIKeyRAAWOJMVIFFBTA-UHFFFAOYSA-N
MW251.29 g/mol
LogP-0.30
Rot. Bonds3

About 5-[4-(dimethylamino)but-2-ynyl]-5-ethyl-1,3-diazinane-2,4,6-trione

5-[4-(dimethylamino)but-2-ynyl]-5-ethyl-1,3-diazinane-2,4,6-trione (PubChem CID 14368) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is 5-[4-(dimethylamino)but-2-ynyl]-5-ethyl-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[4-(dimethylamino)but-2-ynyl]-5-ethyl-1,3-diazinane-2,4,6-trione
PubChem CID14368
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC Name5-[4-(dimethylamino)but-2-ynyl]-5-ethyl-1,3-diazinane-2,4,6-trione
SMILESCCC1(CC#CCN(C)C)C(=O)NC(=O)NC1=O
InChIInChI=1S/C12H17N3O3/c1-4-12(7-5-6-8-15(2)3)9(16)13-11(18)14-10(12)17/h4,7-8H2,1-3H3,(H2,13,14,16,17,18)
InChIKeyRAAWOJMVIFFBTA-UHFFFAOYSA-N
XLogP-0.30
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 5-0.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(dimethylamino)but-2-ynyl]-5-ethyl-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[4-(dimethylamino)but-2-ynyl]-5-ethyl-1,3-diazinane-2,4,6-trione (CID 14368) is 5-[4-(dimethylamino)but-2-ynyl]-5-ethyl-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[4-(dimethylamino)but-2-ynyl]-5-ethyl-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[4-(dimethylamino)but-2-ynyl]-5-ethyl-1,3-diazinane-2,4,6-trione is CCC1(CC#CCN(C)C)C(=O)NC(=O)NC1=O.
What is the InChIKey of 5-[4-(dimethylamino)but-2-ynyl]-5-ethyl-1,3-diazinane-2,4,6-trione?
The InChIKey is RAAWOJMVIFFBTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3/c1-4-12(7-5-6-8-15(2)3)9(16)13-11(18)14-10(12)17/h4,7-8H2,1-3H3,(H2,13,14,16,17,18).
What are the key properties of 5-[4-(dimethylamino)but-2-ynyl]-5-ethyl-1,3-diazinane-2,4,6-trione?
5-[4-(dimethylamino)but-2-ynyl]-5-ethyl-1,3-diazinane-2,4,6-trione has a molecular weight of 251.29 g/mol, XLogP of -0.30, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(dimethylamino)but-2-ynyl]-5-ethyl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 14368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).