(5S)-5-(C,N-dimethylcarbonimidoyl)-1-hexyl-1,3-diazinane-2,4,6-trione

C13H21N3O3 — CID 7182793

IUPAC(5S)-5-(C,N-dimethylcarbonimidoyl)-1-hexyl-1,3-diazinane-2,4,6-trione
SMILESCCCCCCN1C(=O)NC(=O)[C@H](/C(C)=N/C)C1=O
InChIInChI=1S/C13H21N3O3/c1-4-5-6-7-8-16-12(18)10(9(2)14-3)11(17)15-13(16)19/h10H,4-8H2,1-3H3,(H,15,17,19)/b14-9+/t10-/m0/s1
InChIKeyDGUGWHPCNOGBSO-RSYJBZMQSA-N
MW267.33 g/mol
LogP1.35
Rot. Bonds6

About (5S)-5-(C,N-dimethylcarbonimidoyl)-1-hexyl-1,3-diazinane-2,4,6-trione

(5S)-5-(C,N-dimethylcarbonimidoyl)-1-hexyl-1,3-diazinane-2,4,6-trione (PubChem CID 7182793) has the molecular formula C13H21N3O3 and a molecular weight of 267.33 g/mol. Its IUPAC name is (5S)-5-(C,N-dimethylcarbonimidoyl)-1-hexyl-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5S)-5-(C,N-dimethylcarbonimidoyl)-1-hexyl-1,3-diazinane-2,4,6-trione
PubChem CID7182793
Molecular FormulaC13H21N3O3
Molecular Weight267.33 g/mol
Exact Mass267.16
IUPAC Name(5S)-5-(C,N-dimethylcarbonimidoyl)-1-hexyl-1,3-diazinane-2,4,6-trione
SMILESCCCCCCN1C(=O)NC(=O)[C@H](/C(C)=N/C)C1=O
InChIInChI=1S/C13H21N3O3/c1-4-5-6-7-8-16-12(18)10(9(2)14-3)11(17)15-13(16)19/h10H,4-8H2,1-3H3,(H,15,17,19)/b14-9+/t10-/m0/s1
InChIKeyDGUGWHPCNOGBSO-RSYJBZMQSA-N
XLogP1.35
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 51.35
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

1-Cyclohexyl-5-ethylbarbituric acid
CID 13276
Barbituric acid, 1-cyclohexyl-5-isopropyl-
CID 13285
Triathyl-Harnsaure
CID 129628221
CID 67027344
CID 67027344
4-methyl-2-(4-methylpiperidin-1-yl)-2,5-dihydro-1H-pyrimidin-6-one
CID 132470392
5-Ethyl-1-pentyl-1,3-diazinane-2,4,6-trione
CID 22392075
5-Ethyl-1-pentan-2-yl-1,3-diazinane-2,4,6-trione
CID 22763202
1-Cyclohexyl-5-ethyl-1,3-diazinane-2,4,6-trione;propane
CID 67827634
1,5-Bis(3-methylbutyl)-1,3-diazinane-2,4,6-trione
CID 69441781
5-Butyl-1-propan-2-yl-1,3-diazinane-2,4,6-trione
CID 121426537
5-Ethyl-1-hexyl-1,3-diazinane-2,4,6-trione
CID 139777453
1,5-Dibutyl-1,3-diazinane-2,4,6-trione
CID 141615799

Frequently Asked Questions

What is the IUPAC name of (5S)-5-(C,N-dimethylcarbonimidoyl)-1-hexyl-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5S)-5-(C,N-dimethylcarbonimidoyl)-1-hexyl-1,3-diazinane-2,4,6-trione (CID 7182793) is (5S)-5-(C,N-dimethylcarbonimidoyl)-1-hexyl-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5S)-5-(C,N-dimethylcarbonimidoyl)-1-hexyl-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5S)-5-(C,N-dimethylcarbonimidoyl)-1-hexyl-1,3-diazinane-2,4,6-trione is CCCCCCN1C(=O)NC(=O)[C@H](/C(C)=N/C)C1=O.
What is the InChIKey of (5S)-5-(C,N-dimethylcarbonimidoyl)-1-hexyl-1,3-diazinane-2,4,6-trione?
The InChIKey is DGUGWHPCNOGBSO-RSYJBZMQSA-N. The full InChI is InChI=1S/C13H21N3O3/c1-4-5-6-7-8-16-12(18)10(9(2)14-3)11(17)15-13(16)19/h10H,4-8H2,1-3H3,(H,15,17,19)/b14-9+/t10-/m0/s1.
What are the key properties of (5S)-5-(C,N-dimethylcarbonimidoyl)-1-hexyl-1,3-diazinane-2,4,6-trione?
(5S)-5-(C,N-dimethylcarbonimidoyl)-1-hexyl-1,3-diazinane-2,4,6-trione has a molecular weight of 267.33 g/mol, XLogP of 1.35, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-(C,N-dimethylcarbonimidoyl)-1-hexyl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 7182793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).