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

C12H19N3O4 — CID 7461170

IUPAC(5R)-1-butyl-5-[N-(2-hydroxyethyl)-C-methylcarbonimidoyl]-1,3-diazinane-2,4,6-trione
SMILESCCCCN1C(=O)NC(=O)[C@@H](/C(C)=N/CCO)C1=O
InChIInChI=1S/C12H19N3O4/c1-3-4-6-15-11(18)9(8(2)13-5-7-16)10(17)14-12(15)19/h9,16H,3-7H2,1-2H3,(H,14,17,19)/b13-8+/t9-/m1/s1
InChIKeyRGQHMXWUKBDVFL-TVNQGELYSA-N
MW269.30 g/mol
LogP-0.07
Rot. Bonds6

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

(5R)-1-butyl-5-[N-(2-hydroxyethyl)-C-methylcarbonimidoyl]-1,3-diazinane-2,4,6-trione (PubChem CID 7461170) has the molecular formula C12H19N3O4 and a molecular weight of 269.30 g/mol. Its IUPAC name is (5R)-1-butyl-5-[N-(2-hydroxyethyl)-C-methylcarbonimidoyl]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5R)-1-butyl-5-[N-(2-hydroxyethyl)-C-methylcarbonimidoyl]-1,3-diazinane-2,4,6-trione
PubChem CID7461170
Molecular FormulaC12H19N3O4
Molecular Weight269.30 g/mol
Exact Mass269.14
IUPAC Name(5R)-1-butyl-5-[N-(2-hydroxyethyl)-C-methylcarbonimidoyl]-1,3-diazinane-2,4,6-trione
SMILESCCCCN1C(=O)NC(=O)[C@@H](/C(C)=N/CCO)C1=O
InChIInChI=1S/C12H19N3O4/c1-3-4-6-15-11(18)9(8(2)13-5-7-16)10(17)14-12(15)19/h9,16H,3-7H2,1-2H3,(H,14,17,19)/b13-8+/t9-/m1/s1
InChIKeyRGQHMXWUKBDVFL-TVNQGELYSA-N
XLogP-0.07
TPSA99.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 5-0.07
H-Bond Donors ≤ 52
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

(5S)-5-(C,N-dimethylcarbonimidoyl)-1-hexyl-1,3-diazinane-2,4,6-trione
CID 7182793
5-[C-ethyl-N-(2-hydroxyethyl)carbonimidoyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
CID 7358786
(5R)-5-(C,N-dimethylcarbonimidoyl)-1-hexyl-1,3-diazinane-2,4,6-trione
CID 7368347
5-[N-(2-hydroxyethyl)-C-methylcarbonimidoyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
CID 7369861
1-cyclohexyl-5-[N-(2-hydroxyethyl)-C-methylcarbonimidoyl]-1,3-diazinane-2,4,6-trione
CID 7460984
5-[C-ethyl-N-(2-hydroxyethyl)carbonimidoyl]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione
CID 7460989
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
5-[N-[3-(dimethylamino)propyl]-C-methylcarbonimidoyl]-1,3-diazinane-2,4,6-trione
CID 7461048
5-[N-(3-hydroxypropyl)-C-methylcarbonimidoyl]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione
CID 7461487
(5R)-1-butyl-5-[C-ethyl-N-(3-hydroxypropyl)carbonimidoyl]-1,3-diazinane-2,4,6-trione
CID 7461620
(5R)-1-butyl-5-[N-(3-hydroxypropyl)-C-methylcarbonimidoyl]-1,3-diazinane-2,4,6-trione
CID 7461735

Frequently Asked Questions

What is the IUPAC name of (5R)-1-butyl-5-[N-(2-hydroxyethyl)-C-methylcarbonimidoyl]-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5R)-1-butyl-5-[N-(2-hydroxyethyl)-C-methylcarbonimidoyl]-1,3-diazinane-2,4,6-trione (CID 7461170) is (5R)-1-butyl-5-[N-(2-hydroxyethyl)-C-methylcarbonimidoyl]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5R)-1-butyl-5-[N-(2-hydroxyethyl)-C-methylcarbonimidoyl]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5R)-1-butyl-5-[N-(2-hydroxyethyl)-C-methylcarbonimidoyl]-1,3-diazinane-2,4,6-trione is CCCCN1C(=O)NC(=O)[C@@H](/C(C)=N/CCO)C1=O.
What is the InChIKey of (5R)-1-butyl-5-[N-(2-hydroxyethyl)-C-methylcarbonimidoyl]-1,3-diazinane-2,4,6-trione?
The InChIKey is RGQHMXWUKBDVFL-TVNQGELYSA-N. The full InChI is InChI=1S/C12H19N3O4/c1-3-4-6-15-11(18)9(8(2)13-5-7-16)10(17)14-12(15)19/h9,16H,3-7H2,1-2H3,(H,14,17,19)/b13-8+/t9-/m1/s1.
What are the key properties of (5R)-1-butyl-5-[N-(2-hydroxyethyl)-C-methylcarbonimidoyl]-1,3-diazinane-2,4,6-trione?
(5R)-1-butyl-5-[N-(2-hydroxyethyl)-C-methylcarbonimidoyl]-1,3-diazinane-2,4,6-trione has a molecular weight of 269.30 g/mol, XLogP of -0.07, 6 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-(2-hydroxyethyl)-C-methylcarbonimidoyl]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 7461170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).