(5R)-1-butyl-5-[2-(dimethylamino)ethyliminomethyl]-1,3-diazinane-2,4,6-trione

C13H22N4O3 — CID 7367438

IUPAC(5R)-1-butyl-5-[2-(dimethylamino)ethyliminomethyl]-1,3-diazinane-2,4,6-trione
SMILESCCCCN1C(=O)NC(=O)[C@@H](/C=N/CCN(C)C)C1=O
InChIInChI=1S/C13H22N4O3/c1-4-5-7-17-12(19)10(11(18)15-13(17)20)9-14-6-8-16(2)3/h9-10H,4-8H2,1-3H3,(H,15,18,20)/b14-9+/t10-/m1/s1
InChIKeyNFPOZYXZARUTIS-GMROUXNLSA-N
MW282.34 g/mol
LogP0.11
Rot. Bonds7

About (5R)-1-butyl-5-[2-(dimethylamino)ethyliminomethyl]-1,3-diazinane-2,4,6-trione

(5R)-1-butyl-5-[2-(dimethylamino)ethyliminomethyl]-1,3-diazinane-2,4,6-trione (PubChem CID 7367438) has the molecular formula C13H22N4O3 and a molecular weight of 282.34 g/mol. Its IUPAC name is (5R)-1-butyl-5-[2-(dimethylamino)ethyliminomethyl]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5R)-1-butyl-5-[2-(dimethylamino)ethyliminomethyl]-1,3-diazinane-2,4,6-trione
PubChem CID7367438
Molecular FormulaC13H22N4O3
Molecular Weight282.34 g/mol
Exact Mass282.17
IUPAC Name(5R)-1-butyl-5-[2-(dimethylamino)ethyliminomethyl]-1,3-diazinane-2,4,6-trione
SMILESCCCCN1C(=O)NC(=O)[C@@H](/C=N/CCN(C)C)C1=O
InChIInChI=1S/C13H22N4O3/c1-4-5-7-17-12(19)10(11(18)15-13(17)20)9-14-6-8-16(2)3/h9-10H,4-8H2,1-3H3,(H,15,18,20)/b14-9+/t10-/m1/s1
InChIKeyNFPOZYXZARUTIS-GMROUXNLSA-N
XLogP0.11
TPSA82.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 50.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5R)-1-butyl-5-[2-(dimethylamino)ethyliminomethyl]-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5R)-1-butyl-5-[2-(dimethylamino)ethyliminomethyl]-1,3-diazinane-2,4,6-trione (CID 7367438) is (5R)-1-butyl-5-[2-(dimethylamino)ethyliminomethyl]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5R)-1-butyl-5-[2-(dimethylamino)ethyliminomethyl]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5R)-1-butyl-5-[2-(dimethylamino)ethyliminomethyl]-1,3-diazinane-2,4,6-trione is CCCCN1C(=O)NC(=O)[C@@H](/C=N/CCN(C)C)C1=O.
What is the InChIKey of (5R)-1-butyl-5-[2-(dimethylamino)ethyliminomethyl]-1,3-diazinane-2,4,6-trione?
The InChIKey is NFPOZYXZARUTIS-GMROUXNLSA-N. The full InChI is InChI=1S/C13H22N4O3/c1-4-5-7-17-12(19)10(11(18)15-13(17)20)9-14-6-8-16(2)3/h9-10H,4-8H2,1-3H3,(H,15,18,20)/b14-9+/t10-/m1/s1.
What are the key properties of (5R)-1-butyl-5-[2-(dimethylamino)ethyliminomethyl]-1,3-diazinane-2,4,6-trione?
(5R)-1-butyl-5-[2-(dimethylamino)ethyliminomethyl]-1,3-diazinane-2,4,6-trione has a molecular weight of 282.34 g/mol, XLogP of 0.11, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-1-butyl-5-[2-(dimethylamino)ethyliminomethyl]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 7367438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).