(5R)-1-butyl-5-(2-piperazin-1-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione

C15H25N5O3 — CID 6996806

IUPAC(5R)-1-butyl-5-(2-piperazin-1-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione
SMILESCCCCN1C(=O)NC(=O)[C@@H](/C=N/CCN2CCNCC2)C1=O
InChIInChI=1S/C15H25N5O3/c1-2-3-7-20-14(22)12(13(21)18-15(20)23)11-17-6-10-19-8-4-16-5-9-19/h11-12,16H,2-10H2,1H3,(H,18,21,23)/b17-11+/t12-/m1/s1
InChIKeyCWVQMVSAYMOXIC-PBSOMRJOSA-N
MW323.40 g/mol
LogP-0.54
Rot. Bonds7

About (5R)-1-butyl-5-(2-piperazin-1-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione

(5R)-1-butyl-5-(2-piperazin-1-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione (PubChem CID 6996806) has the molecular formula C15H25N5O3 and a molecular weight of 323.40 g/mol. Its IUPAC name is (5R)-1-butyl-5-(2-piperazin-1-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5R)-1-butyl-5-(2-piperazin-1-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione
PubChem CID6996806
Molecular FormulaC15H25N5O3
Molecular Weight323.40 g/mol
Exact Mass323.20
IUPAC Name(5R)-1-butyl-5-(2-piperazin-1-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione
SMILESCCCCN1C(=O)NC(=O)[C@@H](/C=N/CCN2CCNCC2)C1=O
InChIInChI=1S/C15H25N5O3/c1-2-3-7-20-14(22)12(13(21)18-15(20)23)11-17-6-10-19-8-4-16-5-9-19/h11-12,16H,2-10H2,1H3,(H,18,21,23)/b17-11+/t12-/m1/s1
InChIKeyCWVQMVSAYMOXIC-PBSOMRJOSA-N
XLogP-0.54
TPSA94.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.40
LogP ≤ 5-0.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-piperazin-1-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5R)-1-butyl-5-(2-piperazin-1-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione (CID 6996806) is (5R)-1-butyl-5-(2-piperazin-1-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5R)-1-butyl-5-(2-piperazin-1-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5R)-1-butyl-5-(2-piperazin-1-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione is CCCCN1C(=O)NC(=O)[C@@H](/C=N/CCN2CCNCC2)C1=O.
What is the InChIKey of (5R)-1-butyl-5-(2-piperazin-1-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is CWVQMVSAYMOXIC-PBSOMRJOSA-N. The full InChI is InChI=1S/C15H25N5O3/c1-2-3-7-20-14(22)12(13(21)18-15(20)23)11-17-6-10-19-8-4-16-5-9-19/h11-12,16H,2-10H2,1H3,(H,18,21,23)/b17-11+/t12-/m1/s1.
What are the key properties of (5R)-1-butyl-5-(2-piperazin-1-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione?
(5R)-1-butyl-5-(2-piperazin-1-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 323.40 g/mol, XLogP of -0.54, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-1-butyl-5-(2-piperazin-1-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 6996806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).