1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-5-[1-(dimethylamino)ethylidene]-1,3-diazinane-2,4,6-trione

C16H17ClF3N5O3 — CID 1486831

IUPAC1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-5-[1-(dimethylamino)ethylidene]-1,3-diazinane-2,4,6-trione
SMILESCC(=C1C(=O)NC(=O)N(CCNc2ncc(C(F)(F)F)cc2Cl)C1=O)N(C)C
InChIInChI=1S/C16H17ClF3N5O3/c1-8(24(2)3)11-13(26)23-15(28)25(14(11)27)5-4-21-12-10(17)6-9(7-22-12)16(18,19)20/h6-7H,4-5H2,1-3H3,(H,21,22)(H,23,26,28)
InChIKeyDBNJKEQMPRYWHL-UHFFFAOYSA-N
MW419.79 g/mol
LogP2.08
Rot. Bonds5

About 1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-5-[1-(dimethylamino)ethylidene]-1,3-diazinane-2,4,6-trione

1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-5-[1-(dimethylamino)ethylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 1486831) has the molecular formula C16H17ClF3N5O3 and a molecular weight of 419.79 g/mol. Its IUPAC name is 1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-5-[1-(dimethylamino)ethylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-5-[1-(dimethylamino)ethylidene]-1,3-diazinane-2,4,6-trione
PubChem CID1486831
Molecular FormulaC16H17ClF3N5O3
Molecular Weight419.79 g/mol
Exact Mass419.10
IUPAC Name1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-5-[1-(dimethylamino)ethylidene]-1,3-diazinane-2,4,6-trione
SMILESCC(=C1C(=O)NC(=O)N(CCNc2ncc(C(F)(F)F)cc2Cl)C1=O)N(C)C
InChIInChI=1S/C16H17ClF3N5O3/c1-8(24(2)3)11-13(26)23-15(28)25(14(11)27)5-4-21-12-10(17)6-9(7-22-12)16(18,19)20/h6-7H,4-5H2,1-3H3,(H,21,22)(H,23,26,28)
InChIKeyDBNJKEQMPRYWHL-UHFFFAOYSA-N
XLogP2.08
TPSA94.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.79
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-5-[1-(dimethylamino)ethylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-5-[1-(dimethylamino)ethylidene]-1,3-diazinane-2,4,6-trione (CID 1486831) is 1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-5-[1-(dimethylamino)ethylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-5-[1-(dimethylamino)ethylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-5-[1-(dimethylamino)ethylidene]-1,3-diazinane-2,4,6-trione is CC(=C1C(=O)NC(=O)N(CCNc2ncc(C(F)(F)F)cc2Cl)C1=O)N(C)C.
What is the InChIKey of 1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-5-[1-(dimethylamino)ethylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is DBNJKEQMPRYWHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClF3N5O3/c1-8(24(2)3)11-13(26)23-15(28)25(14(11)27)5-4-21-12-10(17)6-9(7-22-12)16(18,19)20/h6-7H,4-5H2,1-3H3,(H,21,22)(H,23,26,28).
What are the key properties of 1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-5-[1-(dimethylamino)ethylidene]-1,3-diazinane-2,4,6-trione?
1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-5-[1-(dimethylamino)ethylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 419.79 g/mol, XLogP of 2.08, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-5-[1-(dimethylamino)ethylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 1486831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).