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

C15H12F3N4O6Y- — CID 58858653

IUPACethyl N-[3-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-6-methyl-2-nitrobenzene-4-id-1-yl]carbamate;yttrium
SMILESCCOC(=O)Nc1c(C)c[c-]c(-n2c(=O)cc(C(F)(F)F)[nH]c2=O)c1[N+](=O)[O-].[Y]
InChIInChI=1S/C15H12F3N4O6.Y/c1-3-28-14(25)20-11-7(2)4-5-8(12(11)22(26)27)21-10(23)6-9(15(16,17)18)19-13(21)24;/h4,6H,3H2,1-2H3,(H,19,24)(H,20,25);/q-1;
InChIKeySHOASDLQQHAFBE-UHFFFAOYSA-N
MW490.18 g/mol
LogP2.13
Rot. Bonds4

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

ethyl N-[3-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-6-methyl-2-nitrobenzene-4-id-1-yl]carbamate;yttrium (PubChem CID 58858653) has the molecular formula C15H12F3N4O6Y- and a molecular weight of 490.18 g/mol. Its IUPAC name is ethyl N-[3-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-6-methyl-2-nitrobenzene-4-id-1-yl]carbamate;yttrium.

Molecular Properties

Compound Nameethyl N-[3-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-6-methyl-2-nitrobenzene-4-id-1-yl]carbamate;yttrium
PubChem CID58858653
Molecular FormulaC15H12F3N4O6Y-
Molecular Weight490.18 g/mol
Exact Mass489.98
IUPAC Nameethyl N-[3-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-6-methyl-2-nitrobenzene-4-id-1-yl]carbamate;yttrium
SMILESCCOC(=O)Nc1c(C)c[c-]c(-n2c(=O)cc(C(F)(F)F)[nH]c2=O)c1[N+](=O)[O-].[Y]
InChIInChI=1S/C15H12F3N4O6.Y/c1-3-28-14(25)20-11-7(2)4-5-8(12(11)22(26)27)21-10(23)6-9(15(16,17)18)19-13(21)24;/h4,6H,3H2,1-2H3,(H,19,24)(H,20,25);/q-1;
InChIKeySHOASDLQQHAFBE-UHFFFAOYSA-N
XLogP2.13
TPSA136.33 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.18
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl N-[5-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-2-methylbenzene-4-id-1-yl]carbamate;yttrium
CID 58858656

Frequently Asked Questions

What is the IUPAC name of ethyl N-[3-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-6-methyl-2-nitrobenzene-4-id-1-yl]carbamate;yttrium?
The IUPAC name of ethyl N-[3-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-6-methyl-2-nitrobenzene-4-id-1-yl]carbamate;yttrium (CID 58858653) is ethyl N-[3-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-6-methyl-2-nitrobenzene-4-id-1-yl]carbamate;yttrium.
What is the SMILES notation for ethyl N-[3-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-6-methyl-2-nitrobenzene-4-id-1-yl]carbamate;yttrium?
The canonical SMILES for ethyl N-[3-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-6-methyl-2-nitrobenzene-4-id-1-yl]carbamate;yttrium is CCOC(=O)Nc1c(C)c[c-]c(-n2c(=O)cc(C(F)(F)F)[nH]c2=O)c1[N+](=O)[O-].[Y].
What is the InChIKey of ethyl N-[3-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-6-methyl-2-nitrobenzene-4-id-1-yl]carbamate;yttrium?
The InChIKey is SHOASDLQQHAFBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F3N4O6.Y/c1-3-28-14(25)20-11-7(2)4-5-8(12(11)22(26)27)21-10(23)6-9(15(16,17)18)19-13(21)24;/h4,6H,3H2,1-2H3,(H,19,24)(H,20,25);/q-1;.
What are the key properties of ethyl N-[3-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-6-methyl-2-nitrobenzene-4-id-1-yl]carbamate;yttrium?
ethyl N-[3-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-6-methyl-2-nitrobenzene-4-id-1-yl]carbamate;yttrium has a molecular weight of 490.18 g/mol, XLogP of 2.13, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[3-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-6-methyl-2-nitrobenzene-4-id-1-yl]carbamate;yttrium is sourced from PubChem (CID 58858653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).