methyl 4-ethenyl-6-[(3Z,5E)-7-fluoro-5-(trifluoromethyl)hepta-1,3,5-trien-2-yl]oxypyrimidine-5-carboxylate

C16H14F4N2O3 — CID 90167348

IUPACmethyl 4-ethenyl-6-[(3Z,5E)-7-fluoro-5-(trifluoromethyl)hepta-1,3,5-trien-2-yl]oxypyrimidine-5-carboxylate
SMILESC=Cc1ncnc(OC(=C)/C=C\C(=C/CF)C(F)(F)F)c1C(=O)OC
InChIInChI=1S/C16H14F4N2O3/c1-4-12-13(15(23)24-3)14(22-9-21-12)25-10(2)5-6-11(7-8-17)16(18,19)20/h4-7,9H,1-2,8H2,3H3/b6-5-,11-7+
InChIKeyFIAMLCLSBOUUIX-GNLLZQBYSA-N
MW358.29 g/mol
LogP3.81
Rot. Bonds7

About methyl 4-ethenyl-6-[(3Z,5E)-7-fluoro-5-(trifluoromethyl)hepta-1,3,5-trien-2-yl]oxypyrimidine-5-carboxylate

methyl 4-ethenyl-6-[(3Z,5E)-7-fluoro-5-(trifluoromethyl)hepta-1,3,5-trien-2-yl]oxypyrimidine-5-carboxylate (PubChem CID 90167348) has the molecular formula C16H14F4N2O3 and a molecular weight of 358.29 g/mol. Its IUPAC name is methyl 4-ethenyl-6-[(3Z,5E)-7-fluoro-5-(trifluoromethyl)hepta-1,3,5-trien-2-yl]oxypyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-ethenyl-6-[(3Z,5E)-7-fluoro-5-(trifluoromethyl)hepta-1,3,5-trien-2-yl]oxypyrimidine-5-carboxylate
PubChem CID90167348
Molecular FormulaC16H14F4N2O3
Molecular Weight358.29 g/mol
Exact Mass358.09
IUPAC Namemethyl 4-ethenyl-6-[(3Z,5E)-7-fluoro-5-(trifluoromethyl)hepta-1,3,5-trien-2-yl]oxypyrimidine-5-carboxylate
SMILESC=Cc1ncnc(OC(=C)/C=C\C(=C/CF)C(F)(F)F)c1C(=O)OC
InChIInChI=1S/C16H14F4N2O3/c1-4-12-13(15(23)24-3)14(22-9-21-12)25-10(2)5-6-11(7-8-17)16(18,19)20/h4-7,9H,1-2,8H2,3H3/b6-5-,11-7+
InChIKeyFIAMLCLSBOUUIX-GNLLZQBYSA-N
XLogP3.81
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.29
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze methyl 4-ethenyl-6-[(3Z,5E)-7-fluoro-5-(trifluoromethyl)hepta-1,3,5-trien-2-yl]oxypyrimidine-5-carboxylate 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 4-ethenyl-6-[(3Z,5E)-7-fluoro-5-(trifluoromethyl)hepta-1,3,5-trien-2-yl]oxypyrimidine-5-carboxylate?
The IUPAC name of methyl 4-ethenyl-6-[(3Z,5E)-7-fluoro-5-(trifluoromethyl)hepta-1,3,5-trien-2-yl]oxypyrimidine-5-carboxylate (CID 90167348) is methyl 4-ethenyl-6-[(3Z,5E)-7-fluoro-5-(trifluoromethyl)hepta-1,3,5-trien-2-yl]oxypyrimidine-5-carboxylate.
What is the SMILES notation for methyl 4-ethenyl-6-[(3Z,5E)-7-fluoro-5-(trifluoromethyl)hepta-1,3,5-trien-2-yl]oxypyrimidine-5-carboxylate?
The canonical SMILES for methyl 4-ethenyl-6-[(3Z,5E)-7-fluoro-5-(trifluoromethyl)hepta-1,3,5-trien-2-yl]oxypyrimidine-5-carboxylate is C=Cc1ncnc(OC(=C)/C=C\C(=C/CF)C(F)(F)F)c1C(=O)OC.
What is the InChIKey of methyl 4-ethenyl-6-[(3Z,5E)-7-fluoro-5-(trifluoromethyl)hepta-1,3,5-trien-2-yl]oxypyrimidine-5-carboxylate?
The InChIKey is FIAMLCLSBOUUIX-GNLLZQBYSA-N. The full InChI is InChI=1S/C16H14F4N2O3/c1-4-12-13(15(23)24-3)14(22-9-21-12)25-10(2)5-6-11(7-8-17)16(18,19)20/h4-7,9H,1-2,8H2,3H3/b6-5-,11-7+.
What are the key properties of methyl 4-ethenyl-6-[(3Z,5E)-7-fluoro-5-(trifluoromethyl)hepta-1,3,5-trien-2-yl]oxypyrimidine-5-carboxylate?
methyl 4-ethenyl-6-[(3Z,5E)-7-fluoro-5-(trifluoromethyl)hepta-1,3,5-trien-2-yl]oxypyrimidine-5-carboxylate has a molecular weight of 358.29 g/mol, XLogP of 3.81, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-ethenyl-6-[(3Z,5E)-7-fluoro-5-(trifluoromethyl)hepta-1,3,5-trien-2-yl]oxypyrimidine-5-carboxylate is sourced from PubChem (CID 90167348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).