methyl (E)-2-[2-[[2-anilino-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate

C23H20F3N3O4 — CID 59315596

IUPACmethyl (E)-2-[2-[[2-anilino-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate
SMILESCO/C=C(/C(=O)OC)c1ccccc1COc1cc(C(F)(F)F)nc(Nc2ccccc2)n1
InChIInChI=1S/C23H20F3N3O4/c1-31-14-18(21(30)32-2)17-11-7-6-8-15(17)13-33-20-12-19(23(24,25)26)28-22(29-20)27-16-9-4-3-5-10-16/h3-12,14H,13H2,1-2H3,(H,27,28,29)/b18-14+
InChIKeyJDDMDJXHOIUFRC-NBVRZTHBSA-N
MW459.42 g/mol
LogP4.98
Rot. Bonds8

About methyl (E)-2-[2-[[2-anilino-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate

methyl (E)-2-[2-[[2-anilino-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate (PubChem CID 59315596) has the molecular formula C23H20F3N3O4 and a molecular weight of 459.42 g/mol. Its IUPAC name is methyl (E)-2-[2-[[2-anilino-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-[2-[[2-anilino-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate
PubChem CID59315596
Molecular FormulaC23H20F3N3O4
Molecular Weight459.42 g/mol
Exact Mass459.14
IUPAC Namemethyl (E)-2-[2-[[2-anilino-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate
SMILESCO/C=C(/C(=O)OC)c1ccccc1COc1cc(C(F)(F)F)nc(Nc2ccccc2)n1
InChIInChI=1S/C23H20F3N3O4/c1-31-14-18(21(30)32-2)17-11-7-6-8-15(17)13-33-20-12-19(23(24,25)26)28-22(29-20)27-16-9-4-3-5-10-16/h3-12,14H,13H2,1-2H3,(H,27,28,29)/b18-14+
InChIKeyJDDMDJXHOIUFRC-NBVRZTHBSA-N
XLogP4.98
TPSA82.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.42
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-[2-[[2-anilino-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate?
The IUPAC name of methyl (E)-2-[2-[[2-anilino-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate (CID 59315596) is methyl (E)-2-[2-[[2-anilino-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate.
What is the SMILES notation for methyl (E)-2-[2-[[2-anilino-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate?
The canonical SMILES for methyl (E)-2-[2-[[2-anilino-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate is CO/C=C(/C(=O)OC)c1ccccc1COc1cc(C(F)(F)F)nc(Nc2ccccc2)n1.
What is the InChIKey of methyl (E)-2-[2-[[2-anilino-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate?
The InChIKey is JDDMDJXHOIUFRC-NBVRZTHBSA-N. The full InChI is InChI=1S/C23H20F3N3O4/c1-31-14-18(21(30)32-2)17-11-7-6-8-15(17)13-33-20-12-19(23(24,25)26)28-22(29-20)27-16-9-4-3-5-10-16/h3-12,14H,13H2,1-2H3,(H,27,28,29)/b18-14+.
What are the key properties of methyl (E)-2-[2-[[2-anilino-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate?
methyl (E)-2-[2-[[2-anilino-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate has a molecular weight of 459.42 g/mol, XLogP of 4.98, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-[2-[[2-anilino-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate is sourced from PubChem (CID 59315596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).