methyl (E)-3-methoxy-2-[2-[[2-(2,3,4-trifluoroanilino)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]oxymethyl]phenyl]prop-2-enoate

C25H22F3N3O4 — CID 71654849

IUPACmethyl (E)-3-methoxy-2-[2-[[2-(2,3,4-trifluoroanilino)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]oxymethyl]phenyl]prop-2-enoate
SMILESCO/C=C(/C(=O)OC)c1ccccc1COc1nc(Nc2ccc(F)c(F)c2F)nc2c1CCC2
InChIInChI=1S/C25H22F3N3O4/c1-33-13-17(24(32)34-2)15-7-4-3-6-14(15)12-35-23-16-8-5-9-19(16)29-25(31-23)30-20-11-10-18(26)21(27)22(20)28/h3-4,6-7,10-11,13H,5,8-9,12H2,1-2H3,(H,29,30,31)/b17-13+
InChIKeyQAWJIQWTKPHXMD-GHRIWEEISA-N
MW485.46 g/mol
LogP4.87
Rot. Bonds8

About methyl (E)-3-methoxy-2-[2-[[2-(2,3,4-trifluoroanilino)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]oxymethyl]phenyl]prop-2-enoate

methyl (E)-3-methoxy-2-[2-[[2-(2,3,4-trifluoroanilino)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]oxymethyl]phenyl]prop-2-enoate (PubChem CID 71654849) has the molecular formula C25H22F3N3O4 and a molecular weight of 485.46 g/mol. Its IUPAC name is methyl (E)-3-methoxy-2-[2-[[2-(2,3,4-trifluoroanilino)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]oxymethyl]phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-methoxy-2-[2-[[2-(2,3,4-trifluoroanilino)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]oxymethyl]phenyl]prop-2-enoate
PubChem CID71654849
Molecular FormulaC25H22F3N3O4
Molecular Weight485.46 g/mol
Exact Mass485.16
IUPAC Namemethyl (E)-3-methoxy-2-[2-[[2-(2,3,4-trifluoroanilino)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]oxymethyl]phenyl]prop-2-enoate
SMILESCO/C=C(/C(=O)OC)c1ccccc1COc1nc(Nc2ccc(F)c(F)c2F)nc2c1CCC2
InChIInChI=1S/C25H22F3N3O4/c1-33-13-17(24(32)34-2)15-7-4-3-6-14(15)12-35-23-16-8-5-9-19(16)29-25(31-23)30-20-11-10-18(26)21(27)22(20)28/h3-4,6-7,10-11,13H,5,8-9,12H2,1-2H3,(H,29,30,31)/b17-13+
InChIKeyQAWJIQWTKPHXMD-GHRIWEEISA-N
XLogP4.87
TPSA82.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.46
LogP ≤ 54.87
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-[[2-(2,3,4-trifluoroanilino)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]oxymethyl]phenyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-methoxy-2-[2-[[2-(2,3,4-trifluoroanilino)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]oxymethyl]phenyl]prop-2-enoate (CID 71654849) is methyl (E)-3-methoxy-2-[2-[[2-(2,3,4-trifluoroanilino)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]oxymethyl]phenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-methoxy-2-[2-[[2-(2,3,4-trifluoroanilino)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]oxymethyl]phenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-methoxy-2-[2-[[2-(2,3,4-trifluoroanilino)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]oxymethyl]phenyl]prop-2-enoate is CO/C=C(/C(=O)OC)c1ccccc1COc1nc(Nc2ccc(F)c(F)c2F)nc2c1CCC2.
What is the InChIKey of methyl (E)-3-methoxy-2-[2-[[2-(2,3,4-trifluoroanilino)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]oxymethyl]phenyl]prop-2-enoate?
The InChIKey is QAWJIQWTKPHXMD-GHRIWEEISA-N. The full InChI is InChI=1S/C25H22F3N3O4/c1-33-13-17(24(32)34-2)15-7-4-3-6-14(15)12-35-23-16-8-5-9-19(16)29-25(31-23)30-20-11-10-18(26)21(27)22(20)28/h3-4,6-7,10-11,13H,5,8-9,12H2,1-2H3,(H,29,30,31)/b17-13+.
What are the key properties of methyl (E)-3-methoxy-2-[2-[[2-(2,3,4-trifluoroanilino)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]oxymethyl]phenyl]prop-2-enoate?
methyl (E)-3-methoxy-2-[2-[[2-(2,3,4-trifluoroanilino)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]oxymethyl]phenyl]prop-2-enoate has a molecular weight of 485.46 g/mol, XLogP of 4.87, 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-[[2-(2,3,4-trifluoroanilino)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]oxymethyl]phenyl]prop-2-enoate is sourced from PubChem (CID 71654849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).