N-[(1E)-2-(6-ethyl-2-methylpyrimidin-4-yl)oxypenta-1,3,4-trienyl]-1,1,1-trifluoropropan-2-imine

C15H16F3N3O — CID 176690909

IUPACN-[(1E)-2-(6-ethyl-2-methylpyrimidin-4-yl)oxypenta-1,3,4-trienyl]-1,1,1-trifluoropropan-2-imine
SMILESC=C=C/C(=C\N=C(/C)C(F)(F)F)Oc1cc(CC)nc(C)n1
InChIInChI=1S/C15H16F3N3O/c1-5-7-13(9-19-10(3)15(16,17)18)22-14-8-12(6-2)20-11(4)21-14/h7-9H,1,6H2,2-4H3/b13-9+,19-10+
InChIKeyZDRNACNHENCMJE-LPWMAMAHSA-N
MW311.31 g/mol
LogP3.93
Rot. Bonds5

About N-[(1E)-2-(6-ethyl-2-methylpyrimidin-4-yl)oxypenta-1,3,4-trienyl]-1,1,1-trifluoropropan-2-imine

N-[(1E)-2-(6-ethyl-2-methylpyrimidin-4-yl)oxypenta-1,3,4-trienyl]-1,1,1-trifluoropropan-2-imine (PubChem CID 176690909) has the molecular formula C15H16F3N3O and a molecular weight of 311.31 g/mol. Its IUPAC name is N-[(1E)-2-(6-ethyl-2-methylpyrimidin-4-yl)oxypenta-1,3,4-trienyl]-1,1,1-trifluoropropan-2-imine.

Molecular Properties

Compound NameN-[(1E)-2-(6-ethyl-2-methylpyrimidin-4-yl)oxypenta-1,3,4-trienyl]-1,1,1-trifluoropropan-2-imine
PubChem CID176690909
Molecular FormulaC15H16F3N3O
Molecular Weight311.31 g/mol
Exact Mass311.12
IUPAC NameN-[(1E)-2-(6-ethyl-2-methylpyrimidin-4-yl)oxypenta-1,3,4-trienyl]-1,1,1-trifluoropropan-2-imine
SMILESC=C=C/C(=C\N=C(/C)C(F)(F)F)Oc1cc(CC)nc(C)n1
InChIInChI=1S/C15H16F3N3O/c1-5-7-13(9-19-10(3)15(16,17)18)22-14-8-12(6-2)20-11(4)21-14/h7-9H,1,6H2,2-4H3/b13-9+,19-10+
InChIKeyZDRNACNHENCMJE-LPWMAMAHSA-N
XLogP3.93
TPSA47.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.31
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(1E)-2-(6-ethyl-2-methylpyrimidin-4-yl)oxypenta-1,3,4-trienyl]-1,1,1-trifluoropropan-2-imine?
The IUPAC name of N-[(1E)-2-(6-ethyl-2-methylpyrimidin-4-yl)oxypenta-1,3,4-trienyl]-1,1,1-trifluoropropan-2-imine (CID 176690909) is N-[(1E)-2-(6-ethyl-2-methylpyrimidin-4-yl)oxypenta-1,3,4-trienyl]-1,1,1-trifluoropropan-2-imine.
What is the SMILES notation for N-[(1E)-2-(6-ethyl-2-methylpyrimidin-4-yl)oxypenta-1,3,4-trienyl]-1,1,1-trifluoropropan-2-imine?
The canonical SMILES for N-[(1E)-2-(6-ethyl-2-methylpyrimidin-4-yl)oxypenta-1,3,4-trienyl]-1,1,1-trifluoropropan-2-imine is C=C=C/C(=C\N=C(/C)C(F)(F)F)Oc1cc(CC)nc(C)n1.
What is the InChIKey of N-[(1E)-2-(6-ethyl-2-methylpyrimidin-4-yl)oxypenta-1,3,4-trienyl]-1,1,1-trifluoropropan-2-imine?
The InChIKey is ZDRNACNHENCMJE-LPWMAMAHSA-N. The full InChI is InChI=1S/C15H16F3N3O/c1-5-7-13(9-19-10(3)15(16,17)18)22-14-8-12(6-2)20-11(4)21-14/h7-9H,1,6H2,2-4H3/b13-9+,19-10+.
What are the key properties of N-[(1E)-2-(6-ethyl-2-methylpyrimidin-4-yl)oxypenta-1,3,4-trienyl]-1,1,1-trifluoropropan-2-imine?
N-[(1E)-2-(6-ethyl-2-methylpyrimidin-4-yl)oxypenta-1,3,4-trienyl]-1,1,1-trifluoropropan-2-imine has a molecular weight of 311.31 g/mol, XLogP of 3.93, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1E)-2-(6-ethyl-2-methylpyrimidin-4-yl)oxypenta-1,3,4-trienyl]-1,1,1-trifluoropropan-2-imine is sourced from PubChem (CID 176690909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).