(5R)-5-[2-(dimethylamino)ethyliminomethyl]-1-(4-ethylphenyl)-1,3-diazinane-2,4,6-trione

C17H22N4O3 — CID 6996913

IUPAC(5R)-5-[2-(dimethylamino)ethyliminomethyl]-1-(4-ethylphenyl)-1,3-diazinane-2,4,6-trione
SMILESCCc1ccc(N2C(=O)NC(=O)[C@@H](/C=N/CCN(C)C)C2=O)cc1
InChIInChI=1S/C17H22N4O3/c1-4-12-5-7-13(8-6-12)21-16(23)14(15(22)19-17(21)24)11-18-9-10-20(2)3/h5-8,11,14H,4,9-10H2,1-3H3,(H,19,22,24)/b18-11+/t14-/m1/s1
InChIKeyXMGIGTHLWAMMON-XWAFYUISSA-N
MW330.39 g/mol
LogP1.08
Rot. Bonds6

About (5R)-5-[2-(dimethylamino)ethyliminomethyl]-1-(4-ethylphenyl)-1,3-diazinane-2,4,6-trione

(5R)-5-[2-(dimethylamino)ethyliminomethyl]-1-(4-ethylphenyl)-1,3-diazinane-2,4,6-trione (PubChem CID 6996913) has the molecular formula C17H22N4O3 and a molecular weight of 330.39 g/mol. Its IUPAC name is (5R)-5-[2-(dimethylamino)ethyliminomethyl]-1-(4-ethylphenyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5R)-5-[2-(dimethylamino)ethyliminomethyl]-1-(4-ethylphenyl)-1,3-diazinane-2,4,6-trione
PubChem CID6996913
Molecular FormulaC17H22N4O3
Molecular Weight330.39 g/mol
Exact Mass330.17
IUPAC Name(5R)-5-[2-(dimethylamino)ethyliminomethyl]-1-(4-ethylphenyl)-1,3-diazinane-2,4,6-trione
SMILESCCc1ccc(N2C(=O)NC(=O)[C@@H](/C=N/CCN(C)C)C2=O)cc1
InChIInChI=1S/C17H22N4O3/c1-4-12-5-7-13(8-6-12)21-16(23)14(15(22)19-17(21)24)11-18-9-10-20(2)3/h5-8,11,14H,4,9-10H2,1-3H3,(H,19,22,24)/b18-11+/t14-/m1/s1
InChIKeyXMGIGTHLWAMMON-XWAFYUISSA-N
XLogP1.08
TPSA82.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 51.08
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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Frequently Asked Questions

What is the IUPAC name of (5R)-5-[2-(dimethylamino)ethyliminomethyl]-1-(4-ethylphenyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5R)-5-[2-(dimethylamino)ethyliminomethyl]-1-(4-ethylphenyl)-1,3-diazinane-2,4,6-trione (CID 6996913) is (5R)-5-[2-(dimethylamino)ethyliminomethyl]-1-(4-ethylphenyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5R)-5-[2-(dimethylamino)ethyliminomethyl]-1-(4-ethylphenyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5R)-5-[2-(dimethylamino)ethyliminomethyl]-1-(4-ethylphenyl)-1,3-diazinane-2,4,6-trione is CCc1ccc(N2C(=O)NC(=O)[C@@H](/C=N/CCN(C)C)C2=O)cc1.
What is the InChIKey of (5R)-5-[2-(dimethylamino)ethyliminomethyl]-1-(4-ethylphenyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is XMGIGTHLWAMMON-XWAFYUISSA-N. The full InChI is InChI=1S/C17H22N4O3/c1-4-12-5-7-13(8-6-12)21-16(23)14(15(22)19-17(21)24)11-18-9-10-20(2)3/h5-8,11,14H,4,9-10H2,1-3H3,(H,19,22,24)/b18-11+/t14-/m1/s1.
What are the key properties of (5R)-5-[2-(dimethylamino)ethyliminomethyl]-1-(4-ethylphenyl)-1,3-diazinane-2,4,6-trione?
(5R)-5-[2-(dimethylamino)ethyliminomethyl]-1-(4-ethylphenyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 330.39 g/mol, XLogP of 1.08, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[2-(dimethylamino)ethyliminomethyl]-1-(4-ethylphenyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 6996913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).