(5S)-1-butyl-5-[C-methyl-N-(2-morpholin-4-ylethyl)carbonimidoyl]-1,3-diazinane-2,4,6-trione

C16H26N4O4 — CID 7461623

IUPAC(5S)-1-butyl-5-[C-methyl-N-(2-morpholin-4-ylethyl)carbonimidoyl]-1,3-diazinane-2,4,6-trione
SMILESCCCCN1C(=O)NC(=O)[C@H](/C(C)=N/CCN2CCOCC2)C1=O
InChIInChI=1S/C16H26N4O4/c1-3-4-6-20-15(22)13(14(21)18-16(20)23)12(2)17-5-7-19-8-10-24-11-9-19/h13H,3-11H2,1-2H3,(H,18,21,23)/b17-12+/t13-/m0/s1
InChIKeyXRVSSEVKIYLRIN-VLURKWGBSA-N
MW338.41 g/mol
LogP0.27
Rot. Bonds7

About (5S)-1-butyl-5-[C-methyl-N-(2-morpholin-4-ylethyl)carbonimidoyl]-1,3-diazinane-2,4,6-trione

(5S)-1-butyl-5-[C-methyl-N-(2-morpholin-4-ylethyl)carbonimidoyl]-1,3-diazinane-2,4,6-trione (PubChem CID 7461623) has the molecular formula C16H26N4O4 and a molecular weight of 338.41 g/mol. Its IUPAC name is (5S)-1-butyl-5-[C-methyl-N-(2-morpholin-4-ylethyl)carbonimidoyl]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5S)-1-butyl-5-[C-methyl-N-(2-morpholin-4-ylethyl)carbonimidoyl]-1,3-diazinane-2,4,6-trione
PubChem CID7461623
Molecular FormulaC16H26N4O4
Molecular Weight338.41 g/mol
Exact Mass338.20
IUPAC Name(5S)-1-butyl-5-[C-methyl-N-(2-morpholin-4-ylethyl)carbonimidoyl]-1,3-diazinane-2,4,6-trione
SMILESCCCCN1C(=O)NC(=O)[C@H](/C(C)=N/CCN2CCOCC2)C1=O
InChIInChI=1S/C16H26N4O4/c1-3-4-6-20-15(22)13(14(21)18-16(20)23)12(2)17-5-7-19-8-10-24-11-9-19/h13H,3-11H2,1-2H3,(H,18,21,23)/b17-12+/t13-/m0/s1
InChIKeyXRVSSEVKIYLRIN-VLURKWGBSA-N
XLogP0.27
TPSA91.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 50.27
H-Bond Donors ≤ 51
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 (5S)-1-butyl-5-[C-methyl-N-(2-morpholin-4-ylethyl)carbonimidoyl]-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5S)-1-butyl-5-[C-methyl-N-(2-morpholin-4-ylethyl)carbonimidoyl]-1,3-diazinane-2,4,6-trione (CID 7461623) is (5S)-1-butyl-5-[C-methyl-N-(2-morpholin-4-ylethyl)carbonimidoyl]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5S)-1-butyl-5-[C-methyl-N-(2-morpholin-4-ylethyl)carbonimidoyl]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5S)-1-butyl-5-[C-methyl-N-(2-morpholin-4-ylethyl)carbonimidoyl]-1,3-diazinane-2,4,6-trione is CCCCN1C(=O)NC(=O)[C@H](/C(C)=N/CCN2CCOCC2)C1=O.
What is the InChIKey of (5S)-1-butyl-5-[C-methyl-N-(2-morpholin-4-ylethyl)carbonimidoyl]-1,3-diazinane-2,4,6-trione?
The InChIKey is XRVSSEVKIYLRIN-VLURKWGBSA-N. The full InChI is InChI=1S/C16H26N4O4/c1-3-4-6-20-15(22)13(14(21)18-16(20)23)12(2)17-5-7-19-8-10-24-11-9-19/h13H,3-11H2,1-2H3,(H,18,21,23)/b17-12+/t13-/m0/s1.
What are the key properties of (5S)-1-butyl-5-[C-methyl-N-(2-morpholin-4-ylethyl)carbonimidoyl]-1,3-diazinane-2,4,6-trione?
(5S)-1-butyl-5-[C-methyl-N-(2-morpholin-4-ylethyl)carbonimidoyl]-1,3-diazinane-2,4,6-trione has a molecular weight of 338.41 g/mol, XLogP of 0.27, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-1-butyl-5-[C-methyl-N-(2-morpholin-4-ylethyl)carbonimidoyl]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 7461623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).