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

C19H20F3N3O4 — CID 71654925

IUPACmethyl (E)-2-[2-[[2-(ethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate
SMILESCCNc1nc(OCc2ccccc2/C(=C\OC)C(=O)OC)cc(C(F)(F)F)n1
InChIInChI=1S/C19H20F3N3O4/c1-4-23-18-24-15(19(20,21)22)9-16(25-18)29-10-12-7-5-6-8-13(12)14(11-27-2)17(26)28-3/h5-9,11H,4,10H2,1-3H3,(H,23,24,25)/b14-11+
InChIKeyQKPAZEBTJUXVHD-SDNWHVSQSA-N
MW411.38 g/mol
LogP3.67
Rot. Bonds8

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

methyl (E)-2-[2-[[2-(ethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate (PubChem CID 71654925) has the molecular formula C19H20F3N3O4 and a molecular weight of 411.38 g/mol. Its IUPAC name is methyl (E)-2-[2-[[2-(ethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-[2-[[2-(ethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate
PubChem CID71654925
Molecular FormulaC19H20F3N3O4
Molecular Weight411.38 g/mol
Exact Mass411.14
IUPAC Namemethyl (E)-2-[2-[[2-(ethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate
SMILESCCNc1nc(OCc2ccccc2/C(=C\OC)C(=O)OC)cc(C(F)(F)F)n1
InChIInChI=1S/C19H20F3N3O4/c1-4-23-18-24-15(19(20,21)22)9-16(25-18)29-10-12-7-5-6-8-13(12)14(11-27-2)17(26)28-3/h5-9,11H,4,10H2,1-3H3,(H,23,24,25)/b14-11+
InChIKeyQKPAZEBTJUXVHD-SDNWHVSQSA-N
XLogP3.67
TPSA82.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.38
LogP ≤ 53.67
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'}

Analyze methyl (E)-2-[2-[[2-(ethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-[2-[[2-(ethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate?
The IUPAC name of methyl (E)-2-[2-[[2-(ethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate (CID 71654925) is methyl (E)-2-[2-[[2-(ethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate.
What is the SMILES notation for methyl (E)-2-[2-[[2-(ethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate?
The canonical SMILES for methyl (E)-2-[2-[[2-(ethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate is CCNc1nc(OCc2ccccc2/C(=C\OC)C(=O)OC)cc(C(F)(F)F)n1.
What is the InChIKey of methyl (E)-2-[2-[[2-(ethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate?
The InChIKey is QKPAZEBTJUXVHD-SDNWHVSQSA-N. The full InChI is InChI=1S/C19H20F3N3O4/c1-4-23-18-24-15(19(20,21)22)9-16(25-18)29-10-12-7-5-6-8-13(12)14(11-27-2)17(26)28-3/h5-9,11H,4,10H2,1-3H3,(H,23,24,25)/b14-11+.
What are the key properties of methyl (E)-2-[2-[[2-(ethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate?
methyl (E)-2-[2-[[2-(ethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate has a molecular weight of 411.38 g/mol, XLogP of 3.67, 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-(ethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate is sourced from PubChem (CID 71654925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).