[5-acetyl-4-(trifluoromethyl)pyrimidin-2-yl]azanide;azanide;2-chloro-4-(trifluoromethyl)pyrimidine-5-carbonyl chloride;1-[2-chloro-4-(trifluoromethyl)pyrimidin-5-yl]ethanone;bis(yttrium)

C20H12Cl3F9N8O3Y2-2 — CID 159638802

IUPAC[5-acetyl-4-(trifluoromethyl)pyrimidin-2-yl]azanide;azanide;2-chloro-4-(trifluoromethyl)pyrimidine-5-carbonyl chloride;1-[2-chloro-4-(trifluoromethyl)pyrimidin-5-yl]ethanone;bis(yttrium)
SMILESCC(=O)c1cnc(Cl)nc1C(F)(F)F.CC(=O)c1cnc([NH-])nc1C(F)(F)F.O=C(Cl)c1cnc(Cl)nc1C(F)(F)F.[NH2-].[Y].[Y]
InChIInChI=1S/C7H4ClF3N2O.C7H6F3N3O.C6HCl2F3N2O.H2N.2Y/c1-3(14)4-2-12-6(8)13-5(4)7(9,10)11;1-3(14)4-2-12-6(11)13-5(4)7(8,9)10;7-4(14)2-1-12-5(8)13-3(2)6(9,10)11;;;/h2H,1H3;2H,1H3,(H2,11,12,13,14);1H;1H2;;/q;;;-1;;/p-1
InChIKeyVPINEYSTBRBXQJ-UHFFFAOYSA-M
MW867.52 g/mol
LogP7.97
Rot. Bonds3

About [5-acetyl-4-(trifluoromethyl)pyrimidin-2-yl]azanide;azanide;2-chloro-4-(trifluoromethyl)pyrimidine-5-carbonyl chloride;1-[2-chloro-4-(trifluoromethyl)pyrimidin-5-yl]ethanone;bis(yttrium)

[5-acetyl-4-(trifluoromethyl)pyrimidin-2-yl]azanide;azanide;2-chloro-4-(trifluoromethyl)pyrimidine-5-carbonyl chloride;1-[2-chloro-4-(trifluoromethyl)pyrimidin-5-yl]ethanone;bis(yttrium) (PubChem CID 159638802) has the molecular formula C20H12Cl3F9N8O3Y2-2 and a molecular weight of 867.52 g/mol. Its IUPAC name is [5-acetyl-4-(trifluoromethyl)pyrimidin-2-yl]azanide;azanide;2-chloro-4-(trifluoromethyl)pyrimidine-5-carbonyl chloride;1-[2-chloro-4-(trifluoromethyl)pyrimidin-5-yl]ethanone;bis(yttrium).

Molecular Properties

Compound Name[5-acetyl-4-(trifluoromethyl)pyrimidin-2-yl]azanide;azanide;2-chloro-4-(trifluoromethyl)pyrimidine-5-carbonyl chloride;1-[2-chloro-4-(trifluoromethyl)pyrimidin-5-yl]ethanone;bis(yttrium)
PubChem CID159638802
Molecular FormulaC20H12Cl3F9N8O3Y2-2
Molecular Weight867.52 g/mol
Exact Mass865.81
IUPAC Name[5-acetyl-4-(trifluoromethyl)pyrimidin-2-yl]azanide;azanide;2-chloro-4-(trifluoromethyl)pyrimidine-5-carbonyl chloride;1-[2-chloro-4-(trifluoromethyl)pyrimidin-5-yl]ethanone;bis(yttrium)
SMILESCC(=O)c1cnc(Cl)nc1C(F)(F)F.CC(=O)c1cnc([NH-])nc1C(F)(F)F.O=C(Cl)c1cnc(Cl)nc1C(F)(F)F.[NH2-].[Y].[Y]
InChIInChI=1S/C7H4ClF3N2O.C7H6F3N3O.C6HCl2F3N2O.H2N.2Y/c1-3(14)4-2-12-6(8)13-5(4)7(9,10)11;1-3(14)4-2-12-6(11)13-5(4)7(8,9)10;7-4(14)2-1-12-5(8)13-3(2)6(9,10)11;;;/h2H,1H3;2H,1H3,(H2,11,12,13,14);1H;1H2;;/q;;;-1;;/p-1
InChIKeyVPINEYSTBRBXQJ-UHFFFAOYSA-M
XLogP7.97
TPSA185.85 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500867.52
LogP ≤ 57.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [5-acetyl-4-(trifluoromethyl)pyrimidin-2-yl]azanide;azanide;2-chloro-4-(trifluoromethyl)pyrimidine-5-carbonyl chloride;1-[2-chloro-4-(trifluoromethyl)pyrimidin-5-yl]ethanone;bis(yttrium) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [5-acetyl-4-(trifluoromethyl)pyrimidin-2-yl]azanide;azanide;2-chloro-4-(trifluoromethyl)pyrimidine-5-carbonyl chloride;1-[2-chloro-4-(trifluoromethyl)pyrimidin-5-yl]ethanone;bis(yttrium)?
The IUPAC name of [5-acetyl-4-(trifluoromethyl)pyrimidin-2-yl]azanide;azanide;2-chloro-4-(trifluoromethyl)pyrimidine-5-carbonyl chloride;1-[2-chloro-4-(trifluoromethyl)pyrimidin-5-yl]ethanone;bis(yttrium) (CID 159638802) is [5-acetyl-4-(trifluoromethyl)pyrimidin-2-yl]azanide;azanide;2-chloro-4-(trifluoromethyl)pyrimidine-5-carbonyl chloride;1-[2-chloro-4-(trifluoromethyl)pyrimidin-5-yl]ethanone;bis(yttrium).
What is the SMILES notation for [5-acetyl-4-(trifluoromethyl)pyrimidin-2-yl]azanide;azanide;2-chloro-4-(trifluoromethyl)pyrimidine-5-carbonyl chloride;1-[2-chloro-4-(trifluoromethyl)pyrimidin-5-yl]ethanone;bis(yttrium)?
The canonical SMILES for [5-acetyl-4-(trifluoromethyl)pyrimidin-2-yl]azanide;azanide;2-chloro-4-(trifluoromethyl)pyrimidine-5-carbonyl chloride;1-[2-chloro-4-(trifluoromethyl)pyrimidin-5-yl]ethanone;bis(yttrium) is CC(=O)c1cnc(Cl)nc1C(F)(F)F.CC(=O)c1cnc([NH-])nc1C(F)(F)F.O=C(Cl)c1cnc(Cl)nc1C(F)(F)F.[NH2-].[Y].[Y].
What is the InChIKey of [5-acetyl-4-(trifluoromethyl)pyrimidin-2-yl]azanide;azanide;2-chloro-4-(trifluoromethyl)pyrimidine-5-carbonyl chloride;1-[2-chloro-4-(trifluoromethyl)pyrimidin-5-yl]ethanone;bis(yttrium)?
The InChIKey is VPINEYSTBRBXQJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H4ClF3N2O.C7H6F3N3O.C6HCl2F3N2O.H2N.2Y/c1-3(14)4-2-12-6(8)13-5(4)7(9,10)11;1-3(14)4-2-12-6(11)13-5(4)7(8,9)10;7-4(14)2-1-12-5(8)13-3(2)6(9,10)11;;;/h2H,1H3;2H,1H3,(H2,11,12,13,14);1H;1H2;;/q;;;-1;;/p-1.
What are the key properties of [5-acetyl-4-(trifluoromethyl)pyrimidin-2-yl]azanide;azanide;2-chloro-4-(trifluoromethyl)pyrimidine-5-carbonyl chloride;1-[2-chloro-4-(trifluoromethyl)pyrimidin-5-yl]ethanone;bis(yttrium)?
[5-acetyl-4-(trifluoromethyl)pyrimidin-2-yl]azanide;azanide;2-chloro-4-(trifluoromethyl)pyrimidine-5-carbonyl chloride;1-[2-chloro-4-(trifluoromethyl)pyrimidin-5-yl]ethanone;bis(yttrium) has a molecular weight of 867.52 g/mol, XLogP of 7.97, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5-acetyl-4-(trifluoromethyl)pyrimidin-2-yl]azanide;azanide;2-chloro-4-(trifluoromethyl)pyrimidine-5-carbonyl chloride;1-[2-chloro-4-(trifluoromethyl)pyrimidin-5-yl]ethanone;bis(yttrium) is sourced from PubChem (CID 159638802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).