methyl (E)-3-methoxy-2-[2-[[5-methyl-2-(2,3,4-trifluoroanilino)-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]phenyl]prop-2-enoate

C24H19F6N3O4 — CID 71655076

IUPACmethyl (E)-3-methoxy-2-[2-[[5-methyl-2-(2,3,4-trifluoroanilino)-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]phenyl]prop-2-enoate
SMILESCO/C=C(/C(=O)OC)c1ccccc1COc1nc(Nc2ccc(F)c(F)c2F)nc(C(F)(F)F)c1C
InChIInChI=1S/C24H19F6N3O4/c1-12-20(24(28,29)30)32-23(31-17-9-8-16(25)18(26)19(17)27)33-21(12)37-10-13-6-4-5-7-14(13)15(11-35-2)22(34)36-3/h4-9,11H,10H2,1-3H3,(H,31,32,33)/b15-11+
InChIKeyUOPLXHXYQJOISE-RVDMUPIBSA-N
MW527.42 g/mol
LogP5.70
Rot. Bonds8

About methyl (E)-3-methoxy-2-[2-[[5-methyl-2-(2,3,4-trifluoroanilino)-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]phenyl]prop-2-enoate

methyl (E)-3-methoxy-2-[2-[[5-methyl-2-(2,3,4-trifluoroanilino)-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]phenyl]prop-2-enoate (PubChem CID 71655076) has the molecular formula C24H19F6N3O4 and a molecular weight of 527.42 g/mol. Its IUPAC name is methyl (E)-3-methoxy-2-[2-[[5-methyl-2-(2,3,4-trifluoroanilino)-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-methoxy-2-[2-[[5-methyl-2-(2,3,4-trifluoroanilino)-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]phenyl]prop-2-enoate
PubChem CID71655076
Molecular FormulaC24H19F6N3O4
Molecular Weight527.42 g/mol
Exact Mass527.13
IUPAC Namemethyl (E)-3-methoxy-2-[2-[[5-methyl-2-(2,3,4-trifluoroanilino)-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]phenyl]prop-2-enoate
SMILESCO/C=C(/C(=O)OC)c1ccccc1COc1nc(Nc2ccc(F)c(F)c2F)nc(C(F)(F)F)c1C
InChIInChI=1S/C24H19F6N3O4/c1-12-20(24(28,29)30)32-23(31-17-9-8-16(25)18(26)19(17)27)33-21(12)37-10-13-6-4-5-7-14(13)15(11-35-2)22(34)36-3/h4-9,11H,10H2,1-3H3,(H,31,32,33)/b15-11+
InChIKeyUOPLXHXYQJOISE-RVDMUPIBSA-N
XLogP5.70
TPSA82.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.42
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', '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)-3-methoxy-2-[2-[[5-methyl-2-(2,3,4-trifluoroanilino)-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]phenyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-methoxy-2-[2-[[5-methyl-2-(2,3,4-trifluoroanilino)-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]phenyl]prop-2-enoate (CID 71655076) is methyl (E)-3-methoxy-2-[2-[[5-methyl-2-(2,3,4-trifluoroanilino)-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]phenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-methoxy-2-[2-[[5-methyl-2-(2,3,4-trifluoroanilino)-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]phenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-methoxy-2-[2-[[5-methyl-2-(2,3,4-trifluoroanilino)-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]phenyl]prop-2-enoate is CO/C=C(/C(=O)OC)c1ccccc1COc1nc(Nc2ccc(F)c(F)c2F)nc(C(F)(F)F)c1C.
What is the InChIKey of methyl (E)-3-methoxy-2-[2-[[5-methyl-2-(2,3,4-trifluoroanilino)-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]phenyl]prop-2-enoate?
The InChIKey is UOPLXHXYQJOISE-RVDMUPIBSA-N. The full InChI is InChI=1S/C24H19F6N3O4/c1-12-20(24(28,29)30)32-23(31-17-9-8-16(25)18(26)19(17)27)33-21(12)37-10-13-6-4-5-7-14(13)15(11-35-2)22(34)36-3/h4-9,11H,10H2,1-3H3,(H,31,32,33)/b15-11+.
What are the key properties of methyl (E)-3-methoxy-2-[2-[[5-methyl-2-(2,3,4-trifluoroanilino)-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]phenyl]prop-2-enoate?
methyl (E)-3-methoxy-2-[2-[[5-methyl-2-(2,3,4-trifluoroanilino)-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]phenyl]prop-2-enoate has a molecular weight of 527.42 g/mol, XLogP of 5.70, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-methoxy-2-[2-[[5-methyl-2-(2,3,4-trifluoroanilino)-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]phenyl]prop-2-enoate is sourced from PubChem (CID 71655076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).