ethyl N-[5-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-2-methylbenzene-4-id-1-yl]carbamate;yttrium

C15H13F3N3O4Y- — CID 58858656

IUPACethyl N-[5-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-2-methylbenzene-4-id-1-yl]carbamate;yttrium
SMILESCCOC(=O)Nc1cc(-n2c(=O)cc(C(F)(F)F)[nH]c2=O)[c-]cc1C.[Y]
InChIInChI=1S/C15H13F3N3O4.Y/c1-3-25-14(24)19-10-6-9(5-4-8(10)2)21-12(22)7-11(15(16,17)18)20-13(21)23;/h4,6-7H,3H2,1-2H3,(H,19,24)(H,20,23);/q-1;
InChIKeyNPEGXSDNIRRJEF-UHFFFAOYSA-N
MW445.19 g/mol
LogP2.22
Rot. Bonds3

About ethyl N-[5-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-2-methylbenzene-4-id-1-yl]carbamate;yttrium

ethyl N-[5-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-2-methylbenzene-4-id-1-yl]carbamate;yttrium (PubChem CID 58858656) has the molecular formula C15H13F3N3O4Y- and a molecular weight of 445.19 g/mol. Its IUPAC name is ethyl N-[5-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-2-methylbenzene-4-id-1-yl]carbamate;yttrium.

Molecular Properties

Compound Nameethyl N-[5-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-2-methylbenzene-4-id-1-yl]carbamate;yttrium
PubChem CID58858656
Molecular FormulaC15H13F3N3O4Y-
Molecular Weight445.19 g/mol
Exact Mass444.99
IUPAC Nameethyl N-[5-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-2-methylbenzene-4-id-1-yl]carbamate;yttrium
SMILESCCOC(=O)Nc1cc(-n2c(=O)cc(C(F)(F)F)[nH]c2=O)[c-]cc1C.[Y]
InChIInChI=1S/C15H13F3N3O4.Y/c1-3-25-14(24)19-10-6-9(5-4-8(10)2)21-12(22)7-11(15(16,17)18)20-13(21)23;/h4,6-7H,3H2,1-2H3,(H,19,24)(H,20,23);/q-1;
InChIKeyNPEGXSDNIRRJEF-UHFFFAOYSA-N
XLogP2.22
TPSA93.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.19
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(3-amino-4-methylbenzene-6-id-1-yl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione;yttrium
CID 58858647
ethyl N-[3-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-6-methyl-2-nitrobenzene-4-id-1-yl]carbamate;yttrium
CID 58858653

Frequently Asked Questions

What is the IUPAC name of ethyl N-[5-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-2-methylbenzene-4-id-1-yl]carbamate;yttrium?
The IUPAC name of ethyl N-[5-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-2-methylbenzene-4-id-1-yl]carbamate;yttrium (CID 58858656) is ethyl N-[5-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-2-methylbenzene-4-id-1-yl]carbamate;yttrium.
What is the SMILES notation for ethyl N-[5-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-2-methylbenzene-4-id-1-yl]carbamate;yttrium?
The canonical SMILES for ethyl N-[5-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-2-methylbenzene-4-id-1-yl]carbamate;yttrium is CCOC(=O)Nc1cc(-n2c(=O)cc(C(F)(F)F)[nH]c2=O)[c-]cc1C.[Y].
What is the InChIKey of ethyl N-[5-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-2-methylbenzene-4-id-1-yl]carbamate;yttrium?
The InChIKey is NPEGXSDNIRRJEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F3N3O4.Y/c1-3-25-14(24)19-10-6-9(5-4-8(10)2)21-12(22)7-11(15(16,17)18)20-13(21)23;/h4,6-7H,3H2,1-2H3,(H,19,24)(H,20,23);/q-1;.
What are the key properties of ethyl N-[5-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-2-methylbenzene-4-id-1-yl]carbamate;yttrium?
ethyl N-[5-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-2-methylbenzene-4-id-1-yl]carbamate;yttrium has a molecular weight of 445.19 g/mol, XLogP of 2.22, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[5-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-2-methylbenzene-4-id-1-yl]carbamate;yttrium is sourced from PubChem (CID 58858656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).