(5S)-5-(cyclopropyliminomethyl)-1-hexyl-1,3-diazinane-2,4,6-trione

C14H21N3O3 — CID 7461385

IUPAC(5S)-5-(cyclopropyliminomethyl)-1-hexyl-1,3-diazinane-2,4,6-trione
SMILESCCCCCCN1C(=O)NC(=O)[C@H](/C=N/C2CC2)C1=O
InChIInChI=1S/C14H21N3O3/c1-2-3-4-5-8-17-13(19)11(9-15-10-6-7-10)12(18)16-14(17)20/h9-11H,2-8H2,1H3,(H,16,18,20)/b15-9+/t11-/m0/s1
InChIKeyXSAIJGMNBMUPCR-ZRRZQRFHSA-N
MW279.34 g/mol
LogP1.49
Rot. Bonds7

About (5S)-5-(cyclopropyliminomethyl)-1-hexyl-1,3-diazinane-2,4,6-trione

(5S)-5-(cyclopropyliminomethyl)-1-hexyl-1,3-diazinane-2,4,6-trione (PubChem CID 7461385) has the molecular formula C14H21N3O3 and a molecular weight of 279.34 g/mol. Its IUPAC name is (5S)-5-(cyclopropyliminomethyl)-1-hexyl-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5S)-5-(cyclopropyliminomethyl)-1-hexyl-1,3-diazinane-2,4,6-trione
PubChem CID7461385
Molecular FormulaC14H21N3O3
Molecular Weight279.34 g/mol
Exact Mass279.16
IUPAC Name(5S)-5-(cyclopropyliminomethyl)-1-hexyl-1,3-diazinane-2,4,6-trione
SMILESCCCCCCN1C(=O)NC(=O)[C@H](/C=N/C2CC2)C1=O
InChIInChI=1S/C14H21N3O3/c1-2-3-4-5-8-17-13(19)11(9-15-10-6-7-10)12(18)16-14(17)20/h9-11H,2-8H2,1H3,(H,16,18,20)/b15-9+/t11-/m0/s1
InChIKeyXSAIJGMNBMUPCR-ZRRZQRFHSA-N
XLogP1.49
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(Cyclopentyliminomethyl)-1,3-dimethyl-1,3-diazinane-2,4,6-trione
CID 7302964
1,3-Dicyclohexyl-5-(cyclopropyliminomethyl)-1,3-diazinane-2,4,6-trione
CID 6983380
(5S)-1-cycloheptyl-5-(cyclopropyliminomethyl)-1,3-diazinane-2,4,6-trione
CID 7011072
1-Cyclohexyl-5-(2-methylpropyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 7012094
(5R)-1-butyl-5-[2-(diethylamino)ethyliminomethyl]-1,3-diazinane-2,4,6-trione
CID 7023461
5-(Hexyliminomethyl)-1,3-diazinane-2,4,6-trione
CID 7029530
5-(Hexyliminomethyl)-1,3-dimethyl-1,3-diazinane-2,4,6-trione
CID 7029622
(5S)-5-(cycloheptyliminomethyl)-1-ethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 7056129
(5R)-1-cyclohexyl-5-(cyclopropyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 7056301
5-[3-(Diethylamino)propyliminomethyl]-1,3-diazinane-2,4,6-trione
CID 7059759
Cyclohexyl-[(2,4,6-trioxo-1,3-diazinan-5-yl)methylidene]azanium
CID 7059766
5-(Cyclohexyliminomethyl)-1,3-diazinane-2,4,6-trione
CID 7059767

Frequently Asked Questions

What is the IUPAC name of (5S)-5-(cyclopropyliminomethyl)-1-hexyl-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5S)-5-(cyclopropyliminomethyl)-1-hexyl-1,3-diazinane-2,4,6-trione (CID 7461385) is (5S)-5-(cyclopropyliminomethyl)-1-hexyl-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5S)-5-(cyclopropyliminomethyl)-1-hexyl-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5S)-5-(cyclopropyliminomethyl)-1-hexyl-1,3-diazinane-2,4,6-trione is CCCCCCN1C(=O)NC(=O)[C@H](/C=N/C2CC2)C1=O.
What is the InChIKey of (5S)-5-(cyclopropyliminomethyl)-1-hexyl-1,3-diazinane-2,4,6-trione?
The InChIKey is XSAIJGMNBMUPCR-ZRRZQRFHSA-N. The full InChI is InChI=1S/C14H21N3O3/c1-2-3-4-5-8-17-13(19)11(9-15-10-6-7-10)12(18)16-14(17)20/h9-11H,2-8H2,1H3,(H,16,18,20)/b15-9+/t11-/m0/s1.
What are the key properties of (5S)-5-(cyclopropyliminomethyl)-1-hexyl-1,3-diazinane-2,4,6-trione?
(5S)-5-(cyclopropyliminomethyl)-1-hexyl-1,3-diazinane-2,4,6-trione has a molecular weight of 279.34 g/mol, XLogP of 1.49, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-(cyclopropyliminomethyl)-1-hexyl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 7461385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).