methyl (E)-2-[4-(ethylideneamino)oxy-2-(trifluoromethyl)pyrimidin-5-yl]-3-methoxyprop-2-enoate;yttrium

C12H11F3N3O4Y- — CID 59951739

IUPACmethyl (E)-2-[4-(ethylideneamino)oxy-2-(trifluoromethyl)pyrimidin-5-yl]-3-methoxyprop-2-enoate;yttrium
SMILESC/[C-]=N\Oc1nc(C(F)(F)F)ncc1/C(=C\OC)C(=O)OC.[Y]
InChIInChI=1S/C12H11F3N3O4.Y/c1-4-17-22-9-7(8(6-20-2)10(19)21-3)5-16-11(18-9)12(13,14)15;/h5-6H,1-3H3;/q-1;/b8-6+;
InChIKeyLKMJQJURALLDSI-WVLIHFOGSA-N
MW407.14 g/mol
LogP1.91
Rot. Bonds5

About methyl (E)-2-[4-(ethylideneamino)oxy-2-(trifluoromethyl)pyrimidin-5-yl]-3-methoxyprop-2-enoate;yttrium

methyl (E)-2-[4-(ethylideneamino)oxy-2-(trifluoromethyl)pyrimidin-5-yl]-3-methoxyprop-2-enoate;yttrium (PubChem CID 59951739) has the molecular formula C12H11F3N3O4Y- and a molecular weight of 407.14 g/mol. Its IUPAC name is methyl (E)-2-[4-(ethylideneamino)oxy-2-(trifluoromethyl)pyrimidin-5-yl]-3-methoxyprop-2-enoate;yttrium.

Molecular Properties

Compound Namemethyl (E)-2-[4-(ethylideneamino)oxy-2-(trifluoromethyl)pyrimidin-5-yl]-3-methoxyprop-2-enoate;yttrium
PubChem CID59951739
Molecular FormulaC12H11F3N3O4Y-
Molecular Weight407.14 g/mol
Exact Mass406.98
IUPAC Namemethyl (E)-2-[4-(ethylideneamino)oxy-2-(trifluoromethyl)pyrimidin-5-yl]-3-methoxyprop-2-enoate;yttrium
SMILESC/[C-]=N\Oc1nc(C(F)(F)F)ncc1/C(=C\OC)C(=O)OC.[Y]
InChIInChI=1S/C12H11F3N3O4.Y/c1-4-17-22-9-7(8(6-20-2)10(19)21-3)5-16-11(18-9)12(13,14)15;/h5-6H,1-3H3;/q-1;/b8-6+;
InChIKeyLKMJQJURALLDSI-WVLIHFOGSA-N
XLogP1.91
TPSA82.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.14
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-[4-(ethylideneamino)oxy-2-(trifluoromethyl)pyrimidin-5-yl]-3-methoxyprop-2-enoate;yttrium?
The IUPAC name of methyl (E)-2-[4-(ethylideneamino)oxy-2-(trifluoromethyl)pyrimidin-5-yl]-3-methoxyprop-2-enoate;yttrium (CID 59951739) is methyl (E)-2-[4-(ethylideneamino)oxy-2-(trifluoromethyl)pyrimidin-5-yl]-3-methoxyprop-2-enoate;yttrium.
What is the SMILES notation for methyl (E)-2-[4-(ethylideneamino)oxy-2-(trifluoromethyl)pyrimidin-5-yl]-3-methoxyprop-2-enoate;yttrium?
The canonical SMILES for methyl (E)-2-[4-(ethylideneamino)oxy-2-(trifluoromethyl)pyrimidin-5-yl]-3-methoxyprop-2-enoate;yttrium is C/[C-]=N\Oc1nc(C(F)(F)F)ncc1/C(=C\OC)C(=O)OC.[Y].
What is the InChIKey of methyl (E)-2-[4-(ethylideneamino)oxy-2-(trifluoromethyl)pyrimidin-5-yl]-3-methoxyprop-2-enoate;yttrium?
The InChIKey is LKMJQJURALLDSI-WVLIHFOGSA-N. The full InChI is InChI=1S/C12H11F3N3O4.Y/c1-4-17-22-9-7(8(6-20-2)10(19)21-3)5-16-11(18-9)12(13,14)15;/h5-6H,1-3H3;/q-1;/b8-6+;.
What are the key properties of methyl (E)-2-[4-(ethylideneamino)oxy-2-(trifluoromethyl)pyrimidin-5-yl]-3-methoxyprop-2-enoate;yttrium?
methyl (E)-2-[4-(ethylideneamino)oxy-2-(trifluoromethyl)pyrimidin-5-yl]-3-methoxyprop-2-enoate;yttrium has a molecular weight of 407.14 g/mol, XLogP of 1.91, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-[4-(ethylideneamino)oxy-2-(trifluoromethyl)pyrimidin-5-yl]-3-methoxyprop-2-enoate;yttrium is sourced from PubChem (CID 59951739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).