(5R)-1-butyl-5-[N-(3-hydroxypropyl)-C-methylcarbonimidoyl]-1,3-diazinane-2,4,6-trione

C13H21N3O4 — CID 7461735

IUPAC(5R)-1-butyl-5-[N-(3-hydroxypropyl)-C-methylcarbonimidoyl]-1,3-diazinane-2,4,6-trione
SMILESCCCCN1C(=O)NC(=O)[C@@H](/C(C)=N/CCCO)C1=O
InChIInChI=1S/C13H21N3O4/c1-3-4-7-16-12(19)10(11(18)15-13(16)20)9(2)14-6-5-8-17/h10,17H,3-8H2,1-2H3,(H,15,18,20)/b14-9+/t10-/m1/s1
InChIKeyDTTPASFWNYNYGI-GMROUXNLSA-N
MW283.33 g/mol
LogP0.32
Rot. Bonds7

About (5R)-1-butyl-5-[N-(3-hydroxypropyl)-C-methylcarbonimidoyl]-1,3-diazinane-2,4,6-trione

(5R)-1-butyl-5-[N-(3-hydroxypropyl)-C-methylcarbonimidoyl]-1,3-diazinane-2,4,6-trione (PubChem CID 7461735) has the molecular formula C13H21N3O4 and a molecular weight of 283.33 g/mol. Its IUPAC name is (5R)-1-butyl-5-[N-(3-hydroxypropyl)-C-methylcarbonimidoyl]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5R)-1-butyl-5-[N-(3-hydroxypropyl)-C-methylcarbonimidoyl]-1,3-diazinane-2,4,6-trione
PubChem CID7461735
Molecular FormulaC13H21N3O4
Molecular Weight283.33 g/mol
Exact Mass283.15
IUPAC Name(5R)-1-butyl-5-[N-(3-hydroxypropyl)-C-methylcarbonimidoyl]-1,3-diazinane-2,4,6-trione
SMILESCCCCN1C(=O)NC(=O)[C@@H](/C(C)=N/CCCO)C1=O
InChIInChI=1S/C13H21N3O4/c1-3-4-7-16-12(19)10(11(18)15-13(16)20)9(2)14-6-5-8-17/h10,17H,3-8H2,1-2H3,(H,15,18,20)/b14-9+/t10-/m1/s1
InChIKeyDTTPASFWNYNYGI-GMROUXNLSA-N
XLogP0.32
TPSA99.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 50.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[N-(2-hydroxyethyl)-C-methylcarbonimidoyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
CID 7369861
5-[C-ethyl-N-(3-hydroxypropyl)carbonimidoyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
CID 7460784
1-cyclohexyl-5-[N-(2-hydroxyethyl)-C-methylcarbonimidoyl]-1,3-diazinane-2,4,6-trione
CID 7460984
5-[N-(2-hydroxyethyl)-C-methylcarbonimidoyl]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione
CID 7461005
5-[N-(3-hydroxypropyl)-C-methylcarbonimidoyl]-1,3-diazinane-2,4,6-trione
CID 7461036
(5R)-1-butyl-5-[N-(2-hydroxyethyl)-C-methylcarbonimidoyl]-1,3-diazinane-2,4,6-trione
CID 7461170
5-[C-ethyl-N-(3-hydroxypropyl)carbonimidoyl]-1,3-diazinane-2,4,6-trione
CID 7461419
5-[N-(3-hydroxypropyl)-C-methylcarbonimidoyl]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione
CID 7461487
1-cyclohexyl-5-[C-ethyl-N-(3-hydroxypropyl)carbonimidoyl]-1,3-diazinane-2,4,6-trione
CID 7461606
(5R)-1-butyl-5-[C-ethyl-N-(3-hydroxypropyl)carbonimidoyl]-1,3-diazinane-2,4,6-trione
CID 7461620
5-[C-ethyl-N-(3-hydroxypropyl)carbonimidoyl]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione
CID 7461731
(5S)-1-butyl-5-[N-[3-(diethylamino)propyl]-C-methylcarbonimidoyl]-1,3-diazinane-2,4,6-trione
CID 7461850

Frequently Asked Questions

What is the IUPAC name of (5R)-1-butyl-5-[N-(3-hydroxypropyl)-C-methylcarbonimidoyl]-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5R)-1-butyl-5-[N-(3-hydroxypropyl)-C-methylcarbonimidoyl]-1,3-diazinane-2,4,6-trione (CID 7461735) is (5R)-1-butyl-5-[N-(3-hydroxypropyl)-C-methylcarbonimidoyl]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5R)-1-butyl-5-[N-(3-hydroxypropyl)-C-methylcarbonimidoyl]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5R)-1-butyl-5-[N-(3-hydroxypropyl)-C-methylcarbonimidoyl]-1,3-diazinane-2,4,6-trione is CCCCN1C(=O)NC(=O)[C@@H](/C(C)=N/CCCO)C1=O.
What is the InChIKey of (5R)-1-butyl-5-[N-(3-hydroxypropyl)-C-methylcarbonimidoyl]-1,3-diazinane-2,4,6-trione?
The InChIKey is DTTPASFWNYNYGI-GMROUXNLSA-N. The full InChI is InChI=1S/C13H21N3O4/c1-3-4-7-16-12(19)10(11(18)15-13(16)20)9(2)14-6-5-8-17/h10,17H,3-8H2,1-2H3,(H,15,18,20)/b14-9+/t10-/m1/s1.
What are the key properties of (5R)-1-butyl-5-[N-(3-hydroxypropyl)-C-methylcarbonimidoyl]-1,3-diazinane-2,4,6-trione?
(5R)-1-butyl-5-[N-(3-hydroxypropyl)-C-methylcarbonimidoyl]-1,3-diazinane-2,4,6-trione has a molecular weight of 283.33 g/mol, XLogP of 0.32, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-1-butyl-5-[N-(3-hydroxypropyl)-C-methylcarbonimidoyl]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 7461735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).