5-[3-(dimethylamino)propyliminomethyl]-1-[3-(trifluoromethyl)phenyl]-1,3-diazinane-2,4,6-trione

C17H19F3N4O3 — CID 6996719

IUPAC5-[3-(dimethylamino)propyliminomethyl]-1-[3-(trifluoromethyl)phenyl]-1,3-diazinane-2,4,6-trione
SMILESCN(C)CCC/N=C/C1C(=O)NC(=O)N(c2cccc(C(F)(F)F)c2)C1=O
InChIInChI=1S/C17H19F3N4O3/c1-23(2)8-4-7-21-10-13-14(25)22-16(27)24(15(13)26)12-6-3-5-11(9-12)17(18,19)20/h3,5-6,9-10,13H,4,7-8H2,1-2H3,(H,22,25,27)/b21-10+
InChIKeyAQPVKDPFMTXLPJ-UFFVCSGVSA-N
MW384.36 g/mol
LogP1.93
Rot. Bonds6

About 5-[3-(dimethylamino)propyliminomethyl]-1-[3-(trifluoromethyl)phenyl]-1,3-diazinane-2,4,6-trione

5-[3-(dimethylamino)propyliminomethyl]-1-[3-(trifluoromethyl)phenyl]-1,3-diazinane-2,4,6-trione (PubChem CID 6996719) has the molecular formula C17H19F3N4O3 and a molecular weight of 384.36 g/mol. Its IUPAC name is 5-[3-(dimethylamino)propyliminomethyl]-1-[3-(trifluoromethyl)phenyl]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[3-(dimethylamino)propyliminomethyl]-1-[3-(trifluoromethyl)phenyl]-1,3-diazinane-2,4,6-trione
PubChem CID6996719
Molecular FormulaC17H19F3N4O3
Molecular Weight384.36 g/mol
Exact Mass384.14
IUPAC Name5-[3-(dimethylamino)propyliminomethyl]-1-[3-(trifluoromethyl)phenyl]-1,3-diazinane-2,4,6-trione
SMILESCN(C)CCC/N=C/C1C(=O)NC(=O)N(c2cccc(C(F)(F)F)c2)C1=O
InChIInChI=1S/C17H19F3N4O3/c1-23(2)8-4-7-21-10-13-14(25)22-16(27)24(15(13)26)12-6-3-5-11(9-12)17(18,19)20/h3,5-6,9-10,13H,4,7-8H2,1-2H3,(H,22,25,27)/b21-10+
InChIKeyAQPVKDPFMTXLPJ-UFFVCSGVSA-N
XLogP1.93
TPSA82.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.36
LogP ≤ 51.93
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 5-[3-(dimethylamino)propyliminomethyl]-1-[3-(trifluoromethyl)phenyl]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[3-(dimethylamino)propyliminomethyl]-1-[3-(trifluoromethyl)phenyl]-1,3-diazinane-2,4,6-trione (CID 6996719) is 5-[3-(dimethylamino)propyliminomethyl]-1-[3-(trifluoromethyl)phenyl]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[3-(dimethylamino)propyliminomethyl]-1-[3-(trifluoromethyl)phenyl]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[3-(dimethylamino)propyliminomethyl]-1-[3-(trifluoromethyl)phenyl]-1,3-diazinane-2,4,6-trione is CN(C)CCC/N=C/C1C(=O)NC(=O)N(c2cccc(C(F)(F)F)c2)C1=O.
What is the InChIKey of 5-[3-(dimethylamino)propyliminomethyl]-1-[3-(trifluoromethyl)phenyl]-1,3-diazinane-2,4,6-trione?
The InChIKey is AQPVKDPFMTXLPJ-UFFVCSGVSA-N. The full InChI is InChI=1S/C17H19F3N4O3/c1-23(2)8-4-7-21-10-13-14(25)22-16(27)24(15(13)26)12-6-3-5-11(9-12)17(18,19)20/h3,5-6,9-10,13H,4,7-8H2,1-2H3,(H,22,25,27)/b21-10+.
What are the key properties of 5-[3-(dimethylamino)propyliminomethyl]-1-[3-(trifluoromethyl)phenyl]-1,3-diazinane-2,4,6-trione?
5-[3-(dimethylamino)propyliminomethyl]-1-[3-(trifluoromethyl)phenyl]-1,3-diazinane-2,4,6-trione has a molecular weight of 384.36 g/mol, XLogP of 1.93, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(dimethylamino)propyliminomethyl]-1-[3-(trifluoromethyl)phenyl]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 6996719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).