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

C19H20F3N3O4 — CID 58082060

IUPACmethyl (E)-2-[2-[[2-(dimethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate
SMILESCO/C=C(/C(=O)OC)c1ccccc1COc1cc(C(F)(F)F)nc(N(C)C)n1
InChIInChI=1S/C19H20F3N3O4/c1-25(2)18-23-15(19(20,21)22)9-16(24-18)29-10-12-7-5-6-8-13(12)14(11-27-3)17(26)28-4/h5-9,11H,10H2,1-4H3/b14-11+
InChIKeyFUDUCLWLRHMZIT-SDNWHVSQSA-N
MW411.38 g/mol
LogP3.30
Rot. Bonds7

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

methyl (E)-2-[2-[[2-(dimethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate (PubChem CID 58082060) has the molecular formula C19H20F3N3O4 and a molecular weight of 411.38 g/mol. Its IUPAC name is methyl (E)-2-[2-[[2-(dimethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-[2-[[2-(dimethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate
PubChem CID58082060
Molecular FormulaC19H20F3N3O4
Molecular Weight411.38 g/mol
Exact Mass411.14
IUPAC Namemethyl (E)-2-[2-[[2-(dimethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate
SMILESCO/C=C(/C(=O)OC)c1ccccc1COc1cc(C(F)(F)F)nc(N(C)C)n1
InChIInChI=1S/C19H20F3N3O4/c1-25(2)18-23-15(19(20,21)22)9-16(24-18)29-10-12-7-5-6-8-13(12)14(11-27-3)17(26)28-4/h5-9,11H,10H2,1-4H3/b14-11+
InChIKeyFUDUCLWLRHMZIT-SDNWHVSQSA-N
XLogP3.30
TPSA73.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.38
LogP ≤ 53.30
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-(dimethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate?
The IUPAC name of methyl (E)-2-[2-[[2-(dimethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate (CID 58082060) is methyl (E)-2-[2-[[2-(dimethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate.
What is the SMILES notation for methyl (E)-2-[2-[[2-(dimethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate?
The canonical SMILES for methyl (E)-2-[2-[[2-(dimethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate is CO/C=C(/C(=O)OC)c1ccccc1COc1cc(C(F)(F)F)nc(N(C)C)n1.
What is the InChIKey of methyl (E)-2-[2-[[2-(dimethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate?
The InChIKey is FUDUCLWLRHMZIT-SDNWHVSQSA-N. The full InChI is InChI=1S/C19H20F3N3O4/c1-25(2)18-23-15(19(20,21)22)9-16(24-18)29-10-12-7-5-6-8-13(12)14(11-27-3)17(26)28-4/h5-9,11H,10H2,1-4H3/b14-11+.
What are the key properties of methyl (E)-2-[2-[[2-(dimethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate?
methyl (E)-2-[2-[[2-(dimethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate has a molecular weight of 411.38 g/mol, XLogP of 3.30, 7 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-(dimethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate is sourced from PubChem (CID 58082060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).