methyl (2E)-2-[4-(hydroxymethyl)-2-(trifluoromethyl)pyrimidin-5-yl]-2-methoxyiminoacetate;yttrium

C10H10F3N3O4Y — CID 20642012

IUPACmethyl (2E)-2-[4-(hydroxymethyl)-2-(trifluoromethyl)pyrimidin-5-yl]-2-methoxyiminoacetate;yttrium
SMILESCO/N=C(/C(=O)OC)c1cnc(C(F)(F)F)nc1CO.[Y]
InChIInChI=1S/C10H10F3N3O4.Y/c1-19-8(18)7(16-20-2)5-3-14-9(10(11,12)13)15-6(5)4-17;/h3,17H,4H2,1-2H3;/b16-7+;
InChIKeyDJYHEKABUSHADH-OYXUYBEVSA-N
MW382.11 g/mol
LogP0.51
Rot. Bonds4

About methyl (2E)-2-[4-(hydroxymethyl)-2-(trifluoromethyl)pyrimidin-5-yl]-2-methoxyiminoacetate;yttrium

methyl (2E)-2-[4-(hydroxymethyl)-2-(trifluoromethyl)pyrimidin-5-yl]-2-methoxyiminoacetate;yttrium (PubChem CID 20642012) has the molecular formula C10H10F3N3O4Y and a molecular weight of 382.11 g/mol. Its IUPAC name is methyl (2E)-2-[4-(hydroxymethyl)-2-(trifluoromethyl)pyrimidin-5-yl]-2-methoxyiminoacetate;yttrium.

Molecular Properties

Compound Namemethyl (2E)-2-[4-(hydroxymethyl)-2-(trifluoromethyl)pyrimidin-5-yl]-2-methoxyiminoacetate;yttrium
PubChem CID20642012
Molecular FormulaC10H10F3N3O4Y
Molecular Weight382.11 g/mol
Exact Mass381.97
IUPAC Namemethyl (2E)-2-[4-(hydroxymethyl)-2-(trifluoromethyl)pyrimidin-5-yl]-2-methoxyiminoacetate;yttrium
SMILESCO/N=C(/C(=O)OC)c1cnc(C(F)(F)F)nc1CO.[Y]
InChIInChI=1S/C10H10F3N3O4.Y/c1-19-8(18)7(16-20-2)5-3-14-9(10(11,12)13)15-6(5)4-17;/h3,17H,4H2,1-2H3;/b16-7+;
InChIKeyDJYHEKABUSHADH-OYXUYBEVSA-N
XLogP0.51
TPSA93.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.11
LogP ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_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 (2E)-2-[4-(hydroxymethyl)-2-(trifluoromethyl)pyrimidin-5-yl]-2-methoxyiminoacetate;yttrium?
The IUPAC name of methyl (2E)-2-[4-(hydroxymethyl)-2-(trifluoromethyl)pyrimidin-5-yl]-2-methoxyiminoacetate;yttrium (CID 20642012) is methyl (2E)-2-[4-(hydroxymethyl)-2-(trifluoromethyl)pyrimidin-5-yl]-2-methoxyiminoacetate;yttrium.
What is the SMILES notation for methyl (2E)-2-[4-(hydroxymethyl)-2-(trifluoromethyl)pyrimidin-5-yl]-2-methoxyiminoacetate;yttrium?
The canonical SMILES for methyl (2E)-2-[4-(hydroxymethyl)-2-(trifluoromethyl)pyrimidin-5-yl]-2-methoxyiminoacetate;yttrium is CO/N=C(/C(=O)OC)c1cnc(C(F)(F)F)nc1CO.[Y].
What is the InChIKey of methyl (2E)-2-[4-(hydroxymethyl)-2-(trifluoromethyl)pyrimidin-5-yl]-2-methoxyiminoacetate;yttrium?
The InChIKey is DJYHEKABUSHADH-OYXUYBEVSA-N. The full InChI is InChI=1S/C10H10F3N3O4.Y/c1-19-8(18)7(16-20-2)5-3-14-9(10(11,12)13)15-6(5)4-17;/h3,17H,4H2,1-2H3;/b16-7+;.
What are the key properties of methyl (2E)-2-[4-(hydroxymethyl)-2-(trifluoromethyl)pyrimidin-5-yl]-2-methoxyiminoacetate;yttrium?
methyl (2E)-2-[4-(hydroxymethyl)-2-(trifluoromethyl)pyrimidin-5-yl]-2-methoxyiminoacetate;yttrium has a molecular weight of 382.11 g/mol, XLogP of 0.51, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-2-[4-(hydroxymethyl)-2-(trifluoromethyl)pyrimidin-5-yl]-2-methoxyiminoacetate;yttrium is sourced from PubChem (CID 20642012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).