(5S)-1-butyl-5-[N-[2-(dimethylamino)ethyl]-C-ethylcarbonimidoyl]-1,3-diazinane-2,4,6-trione

C15H26N4O3 — CID 7461605

IUPAC(5S)-1-butyl-5-[N-[2-(dimethylamino)ethyl]-C-ethylcarbonimidoyl]-1,3-diazinane-2,4,6-trione
SMILESCCCCN1C(=O)NC(=O)[C@H](/C(CC)=N/CCN(C)C)C1=O
InChIInChI=1S/C15H26N4O3/c1-5-7-9-19-14(21)12(13(20)17-15(19)22)11(6-2)16-8-10-18(3)4/h12H,5-10H2,1-4H3,(H,17,20,22)/b16-11+/t12-/m0/s1
InChIKeyIKPMQJSIUXDOGP-JASJWYONSA-N
MW310.40 g/mol
LogP0.89
Rot. Bonds8

About (5S)-1-butyl-5-[N-[2-(dimethylamino)ethyl]-C-ethylcarbonimidoyl]-1,3-diazinane-2,4,6-trione

(5S)-1-butyl-5-[N-[2-(dimethylamino)ethyl]-C-ethylcarbonimidoyl]-1,3-diazinane-2,4,6-trione (PubChem CID 7461605) has the molecular formula C15H26N4O3 and a molecular weight of 310.40 g/mol. Its IUPAC name is (5S)-1-butyl-5-[N-[2-(dimethylamino)ethyl]-C-ethylcarbonimidoyl]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5S)-1-butyl-5-[N-[2-(dimethylamino)ethyl]-C-ethylcarbonimidoyl]-1,3-diazinane-2,4,6-trione
PubChem CID7461605
Molecular FormulaC15H26N4O3
Molecular Weight310.40 g/mol
Exact Mass310.20
IUPAC Name(5S)-1-butyl-5-[N-[2-(dimethylamino)ethyl]-C-ethylcarbonimidoyl]-1,3-diazinane-2,4,6-trione
SMILESCCCCN1C(=O)NC(=O)[C@H](/C(CC)=N/CCN(C)C)C1=O
InChIInChI=1S/C15H26N4O3/c1-5-7-9-19-14(21)12(13(20)17-15(19)22)11(6-2)16-8-10-18(3)4/h12H,5-10H2,1-4H3,(H,17,20,22)/b16-11+/t12-/m0/s1
InChIKeyIKPMQJSIUXDOGP-JASJWYONSA-N
XLogP0.89
TPSA82.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-Ethyl-5-(2-methylpropyl)pyrimidine-2,4,6(1H,3H,5H)-trione
CID 13982531
Triathyl-Harnsaure
CID 129628221
1,5-Dipropyl-1,3-diazinane-2,4,6-trione
CID 19783125
(5R)-1-butyl-5-[2-(diethylamino)ethyliminomethyl]-1,3-diazinane-2,4,6-trione
CID 7023461
[(4R)-4-[1-(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)ethylideneamino]pentyl]-diethylazanium
CID 7048851
5-[N-[(2R)-5-(diethylamino)pentan-2-yl]-C-methylcarbonimidoyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
CID 7048852
[(4S)-4-[1-(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)ethylideneamino]pentyl]-diethylazanium
CID 7048853
5-[N-[(2S)-5-(diethylamino)pentan-2-yl]-C-methylcarbonimidoyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
CID 7048854
(5S)-5-(C,N-dimethylcarbonimidoyl)-1-hexyl-1,3-diazinane-2,4,6-trione
CID 7182793
Diethyl-[2-[1-(2,4,6-trioxo-1,3-diazinan-5-yl)propylideneamino]ethyl]azanium
CID 7252758
5-[N-[2-(diethylamino)ethyl]-C-ethylcarbonimidoyl]-1,3-diazinane-2,4,6-trione
CID 7252759
diethyl-[(4S)-4-[1-(2,4,6-trioxo-1,3-diazinan-5-yl)propylideneamino]pentyl]azanium
CID 7282533

Frequently Asked Questions

What is the IUPAC name of (5S)-1-butyl-5-[N-[2-(dimethylamino)ethyl]-C-ethylcarbonimidoyl]-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5S)-1-butyl-5-[N-[2-(dimethylamino)ethyl]-C-ethylcarbonimidoyl]-1,3-diazinane-2,4,6-trione (CID 7461605) is (5S)-1-butyl-5-[N-[2-(dimethylamino)ethyl]-C-ethylcarbonimidoyl]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5S)-1-butyl-5-[N-[2-(dimethylamino)ethyl]-C-ethylcarbonimidoyl]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5S)-1-butyl-5-[N-[2-(dimethylamino)ethyl]-C-ethylcarbonimidoyl]-1,3-diazinane-2,4,6-trione is CCCCN1C(=O)NC(=O)[C@H](/C(CC)=N/CCN(C)C)C1=O.
What is the InChIKey of (5S)-1-butyl-5-[N-[2-(dimethylamino)ethyl]-C-ethylcarbonimidoyl]-1,3-diazinane-2,4,6-trione?
The InChIKey is IKPMQJSIUXDOGP-JASJWYONSA-N. The full InChI is InChI=1S/C15H26N4O3/c1-5-7-9-19-14(21)12(13(20)17-15(19)22)11(6-2)16-8-10-18(3)4/h12H,5-10H2,1-4H3,(H,17,20,22)/b16-11+/t12-/m0/s1.
What are the key properties of (5S)-1-butyl-5-[N-[2-(dimethylamino)ethyl]-C-ethylcarbonimidoyl]-1,3-diazinane-2,4,6-trione?
(5S)-1-butyl-5-[N-[2-(dimethylamino)ethyl]-C-ethylcarbonimidoyl]-1,3-diazinane-2,4,6-trione has a molecular weight of 310.40 g/mol, XLogP of 0.89, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-1-butyl-5-[N-[2-(dimethylamino)ethyl]-C-ethylcarbonimidoyl]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 7461605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).