(5S)-5-(2-piperazin-1-ylethyliminomethyl)-1-prop-2-enyl-1,3-diazinane-2,4,6-trione

C14H21N5O3 — CID 7367648

IUPAC(5S)-5-(2-piperazin-1-ylethyliminomethyl)-1-prop-2-enyl-1,3-diazinane-2,4,6-trione
SMILESC=CCN1C(=O)NC(=O)[C@H](/C=N/CCN2CCNCC2)C1=O
InChIInChI=1S/C14H21N5O3/c1-2-6-19-13(21)11(12(20)17-14(19)22)10-16-5-9-18-7-3-15-4-8-18/h2,10-11,15H,1,3-9H2,(H,17,20,22)/b16-10+/t11-/m0/s1
InChIKeyIARKVHFXPGBKCR-YAFRSCOQSA-N
MW307.35 g/mol
LogP-1.16
Rot. Bonds6

About (5S)-5-(2-piperazin-1-ylethyliminomethyl)-1-prop-2-enyl-1,3-diazinane-2,4,6-trione

(5S)-5-(2-piperazin-1-ylethyliminomethyl)-1-prop-2-enyl-1,3-diazinane-2,4,6-trione (PubChem CID 7367648) has the molecular formula C14H21N5O3 and a molecular weight of 307.35 g/mol. Its IUPAC name is (5S)-5-(2-piperazin-1-ylethyliminomethyl)-1-prop-2-enyl-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5S)-5-(2-piperazin-1-ylethyliminomethyl)-1-prop-2-enyl-1,3-diazinane-2,4,6-trione
PubChem CID7367648
Molecular FormulaC14H21N5O3
Molecular Weight307.35 g/mol
Exact Mass307.16
IUPAC Name(5S)-5-(2-piperazin-1-ylethyliminomethyl)-1-prop-2-enyl-1,3-diazinane-2,4,6-trione
SMILESC=CCN1C(=O)NC(=O)[C@H](/C=N/CCN2CCNCC2)C1=O
InChIInChI=1S/C14H21N5O3/c1-2-6-19-13(21)11(12(20)17-14(19)22)10-16-5-9-18-7-3-15-4-8-18/h2,10-11,15H,1,3-9H2,(H,17,20,22)/b16-10+/t11-/m0/s1
InChIKeyIARKVHFXPGBKCR-YAFRSCOQSA-N
XLogP-1.16
TPSA94.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 5-1.16
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-(2-piperazin-1-ylethyliminomethyl)-1-prop-2-enyl-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5S)-5-(2-piperazin-1-ylethyliminomethyl)-1-prop-2-enyl-1,3-diazinane-2,4,6-trione (CID 7367648) is (5S)-5-(2-piperazin-1-ylethyliminomethyl)-1-prop-2-enyl-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5S)-5-(2-piperazin-1-ylethyliminomethyl)-1-prop-2-enyl-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5S)-5-(2-piperazin-1-ylethyliminomethyl)-1-prop-2-enyl-1,3-diazinane-2,4,6-trione is C=CCN1C(=O)NC(=O)[C@H](/C=N/CCN2CCNCC2)C1=O.
What is the InChIKey of (5S)-5-(2-piperazin-1-ylethyliminomethyl)-1-prop-2-enyl-1,3-diazinane-2,4,6-trione?
The InChIKey is IARKVHFXPGBKCR-YAFRSCOQSA-N. The full InChI is InChI=1S/C14H21N5O3/c1-2-6-19-13(21)11(12(20)17-14(19)22)10-16-5-9-18-7-3-15-4-8-18/h2,10-11,15H,1,3-9H2,(H,17,20,22)/b16-10+/t11-/m0/s1.
What are the key properties of (5S)-5-(2-piperazin-1-ylethyliminomethyl)-1-prop-2-enyl-1,3-diazinane-2,4,6-trione?
(5S)-5-(2-piperazin-1-ylethyliminomethyl)-1-prop-2-enyl-1,3-diazinane-2,4,6-trione has a molecular weight of 307.35 g/mol, XLogP of -1.16, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-(2-piperazin-1-ylethyliminomethyl)-1-prop-2-enyl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 7367648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).