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

C21H24F3N3O4 — CID 71655000

IUPACmethyl (E)-2-[2-[[2-(diethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate
SMILESCCN(CC)c1nc(OCc2ccccc2/C(=C\OC)C(=O)OC)cc(C(F)(F)F)n1
InChIInChI=1S/C21H24F3N3O4/c1-5-27(6-2)20-25-17(21(22,23)24)11-18(26-20)31-12-14-9-7-8-10-15(14)16(13-29-3)19(28)30-4/h7-11,13H,5-6,12H2,1-4H3/b16-13+
InChIKeyAZKARPCNFZHYMZ-DTQAZKPQSA-N
MW439.43 g/mol
LogP4.08
Rot. Bonds9

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

methyl (E)-2-[2-[[2-(diethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate (PubChem CID 71655000) has the molecular formula C21H24F3N3O4 and a molecular weight of 439.43 g/mol. Its IUPAC name is methyl (E)-2-[2-[[2-(diethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-[2-[[2-(diethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate
PubChem CID71655000
Molecular FormulaC21H24F3N3O4
Molecular Weight439.43 g/mol
Exact Mass439.17
IUPAC Namemethyl (E)-2-[2-[[2-(diethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate
SMILESCCN(CC)c1nc(OCc2ccccc2/C(=C\OC)C(=O)OC)cc(C(F)(F)F)n1
InChIInChI=1S/C21H24F3N3O4/c1-5-27(6-2)20-25-17(21(22,23)24)11-18(26-20)31-12-14-9-7-8-10-15(14)16(13-29-3)19(28)30-4/h7-11,13H,5-6,12H2,1-4H3/b16-13+
InChIKeyAZKARPCNFZHYMZ-DTQAZKPQSA-N
XLogP4.08
TPSA73.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.43
LogP ≤ 54.08
H-Bond Donors ≤ 50
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-(diethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate?
The IUPAC name of methyl (E)-2-[2-[[2-(diethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate (CID 71655000) is methyl (E)-2-[2-[[2-(diethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate.
What is the SMILES notation for methyl (E)-2-[2-[[2-(diethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate?
The canonical SMILES for methyl (E)-2-[2-[[2-(diethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate is CCN(CC)c1nc(OCc2ccccc2/C(=C\OC)C(=O)OC)cc(C(F)(F)F)n1.
What is the InChIKey of methyl (E)-2-[2-[[2-(diethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate?
The InChIKey is AZKARPCNFZHYMZ-DTQAZKPQSA-N. The full InChI is InChI=1S/C21H24F3N3O4/c1-5-27(6-2)20-25-17(21(22,23)24)11-18(26-20)31-12-14-9-7-8-10-15(14)16(13-29-3)19(28)30-4/h7-11,13H,5-6,12H2,1-4H3/b16-13+.
What are the key properties of methyl (E)-2-[2-[[2-(diethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate?
methyl (E)-2-[2-[[2-(diethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate has a molecular weight of 439.43 g/mol, XLogP of 4.08, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-[2-[[2-(diethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate is sourced from PubChem (CID 71655000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).