ethyl 4,4,4-trifluoro-3-[(6-methoxypyrimidin-4-yl)amino]but-2-enoate

C11H12F3N3O3 — CID 156746970

IUPACethyl 4,4,4-trifluoro-3-[(6-methoxypyrimidin-4-yl)amino]but-2-enoate
SMILESCCOC(=O)C=C(Nc1cc(OC)ncn1)C(F)(F)F
InChIInChI=1S/C11H12F3N3O3/c1-3-20-10(18)4-7(11(12,13)14)17-8-5-9(19-2)16-6-15-8/h4-6H,3H2,1-2H3,(H,15,16,17)
InChIKeyHIYJFYKZPSMHDK-UHFFFAOYSA-N
MW291.23 g/mol
LogP1.91
Rot. Bonds5

About ethyl 4,4,4-trifluoro-3-[(6-methoxypyrimidin-4-yl)amino]but-2-enoate

ethyl 4,4,4-trifluoro-3-[(6-methoxypyrimidin-4-yl)amino]but-2-enoate (PubChem CID 156746970) has the molecular formula C11H12F3N3O3 and a molecular weight of 291.23 g/mol. Its IUPAC name is ethyl 4,4,4-trifluoro-3-[(6-methoxypyrimidin-4-yl)amino]but-2-enoate.

Molecular Properties

Compound Nameethyl 4,4,4-trifluoro-3-[(6-methoxypyrimidin-4-yl)amino]but-2-enoate
PubChem CID156746970
Molecular FormulaC11H12F3N3O3
Molecular Weight291.23 g/mol
Exact Mass291.08
IUPAC Nameethyl 4,4,4-trifluoro-3-[(6-methoxypyrimidin-4-yl)amino]but-2-enoate
SMILESCCOC(=O)C=C(Nc1cc(OC)ncn1)C(F)(F)F
InChIInChI=1S/C11H12F3N3O3/c1-3-20-10(18)4-7(11(12,13)14)17-8-5-9(19-2)16-6-15-8/h4-6H,3H2,1-2H3,(H,15,16,17)
InChIKeyHIYJFYKZPSMHDK-UHFFFAOYSA-N
XLogP1.91
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.23
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4,4,4-trifluoro-3-[(6-methoxypyrimidin-4-yl)amino]but-2-enoate?
The IUPAC name of ethyl 4,4,4-trifluoro-3-[(6-methoxypyrimidin-4-yl)amino]but-2-enoate (CID 156746970) is ethyl 4,4,4-trifluoro-3-[(6-methoxypyrimidin-4-yl)amino]but-2-enoate.
What is the SMILES notation for ethyl 4,4,4-trifluoro-3-[(6-methoxypyrimidin-4-yl)amino]but-2-enoate?
The canonical SMILES for ethyl 4,4,4-trifluoro-3-[(6-methoxypyrimidin-4-yl)amino]but-2-enoate is CCOC(=O)C=C(Nc1cc(OC)ncn1)C(F)(F)F.
What is the InChIKey of ethyl 4,4,4-trifluoro-3-[(6-methoxypyrimidin-4-yl)amino]but-2-enoate?
The InChIKey is HIYJFYKZPSMHDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3N3O3/c1-3-20-10(18)4-7(11(12,13)14)17-8-5-9(19-2)16-6-15-8/h4-6H,3H2,1-2H3,(H,15,16,17).
What are the key properties of ethyl 4,4,4-trifluoro-3-[(6-methoxypyrimidin-4-yl)amino]but-2-enoate?
ethyl 4,4,4-trifluoro-3-[(6-methoxypyrimidin-4-yl)amino]but-2-enoate has a molecular weight of 291.23 g/mol, XLogP of 1.91, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,4,4-trifluoro-3-[(6-methoxypyrimidin-4-yl)amino]but-2-enoate is sourced from PubChem (CID 156746970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).