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

C12H10ClF3N4O3 — CID 2767258

IUPAC1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-1,3-diazinane-2,4,6-trione
SMILESO=C1CC(=O)N(CCNc2ncc(C(F)(F)F)cc2Cl)C(=O)N1
InChIInChI=1S/C12H10ClF3N4O3/c13-7-3-6(12(14,15)16)5-18-10(7)17-1-2-20-9(22)4-8(21)19-11(20)23/h3,5H,1-2,4H2,(H,17,18)(H,19,21,23)
InChIKeyREEJVBFGMCHOHY-UHFFFAOYSA-N
MW350.68 g/mol
LogP1.63
Rot. Bonds4

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

1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-1,3-diazinane-2,4,6-trione (PubChem CID 2767258) has the molecular formula C12H10ClF3N4O3 and a molecular weight of 350.68 g/mol. Its IUPAC name is 1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-1,3-diazinane-2,4,6-trione
PubChem CID2767258
Molecular FormulaC12H10ClF3N4O3
Molecular Weight350.68 g/mol
Exact Mass350.04
IUPAC Name1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-1,3-diazinane-2,4,6-trione
SMILESO=C1CC(=O)N(CCNc2ncc(C(F)(F)F)cc2Cl)C(=O)N1
InChIInChI=1S/C12H10ClF3N4O3/c13-7-3-6(12(14,15)16)5-18-10(7)17-1-2-20-9(22)4-8(21)19-11(20)23/h3,5H,1-2,4H2,(H,17,18)(H,19,21,23)
InChIKeyREEJVBFGMCHOHY-UHFFFAOYSA-N
XLogP1.63
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.68
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

6-chloro-3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-1,3-diazinane-2,4-dione
CID 78292335
1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-5-[1-(dimethylamino)ethylidene]-1,3-diazinane-2,4,6-trione
CID 1486831
5-[(4-chlorophenyl)methylidene]-1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-1,3-diazinane-2,4,6-trione
CID 2768899
4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]butanoic acid
CID 2773862
(3aS,4R,7R,7aS)-2-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
CID 124785053
(3aR,4S,7R,7aR)-2-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
CID 6558282
(5R)-1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-5-(methoxyiminomethyl)-1,3-diazinane-2,4,6-trione
CID 7085804
(5R)-1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-5-(pyridin-2-ylmethyl)-1,3-diazinane-2,4,6-trione
CID 1487263
4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]butan-2-ol
CID 53410038
N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]formamide
CID 145422813
3-chloro-N-(5-chloropentyl)-5-(trifluoromethyl)pyridin-2-amine
CID 107320716
4-[3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]propyl]-1,4-benzoxazin-3-one
CID 133330617

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-1,3-diazinane-2,4,6-trione (CID 2767258) is 1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-1,3-diazinane-2,4,6-trione is O=C1CC(=O)N(CCNc2ncc(C(F)(F)F)cc2Cl)C(=O)N1.
What is the InChIKey of 1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-1,3-diazinane-2,4,6-trione?
The InChIKey is REEJVBFGMCHOHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClF3N4O3/c13-7-3-6(12(14,15)16)5-18-10(7)17-1-2-20-9(22)4-8(21)19-11(20)23/h3,5H,1-2,4H2,(H,17,18)(H,19,21,23).
What are the key properties of 1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-1,3-diazinane-2,4,6-trione?
1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-1,3-diazinane-2,4,6-trione has a molecular weight of 350.68 g/mol, XLogP of 1.63, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 2767258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).