methyl (E)-2-[6-oxo-2-(trifluoromethyl)-1H-pyrimidin-5-yl]but-2-enoate

C10H9F3N2O3 — CID 59951789

IUPACmethyl (E)-2-[6-oxo-2-(trifluoromethyl)-1H-pyrimidin-5-yl]but-2-enoate
SMILESC/C=C(/C(=O)OC)c1cnc(C(F)(F)F)[nH]c1=O
InChIInChI=1S/C10H9F3N2O3/c1-3-5(8(17)18-2)6-4-14-9(10(11,12)13)15-7(6)16/h3-4H,1-2H3,(H,14,15,16)/b5-3+
InChIKeyUPEQVYCAFUAATE-HWKANZROSA-N
MW262.19 g/mol
LogP1.37
Rot. Bonds2

About methyl (E)-2-[6-oxo-2-(trifluoromethyl)-1H-pyrimidin-5-yl]but-2-enoate

methyl (E)-2-[6-oxo-2-(trifluoromethyl)-1H-pyrimidin-5-yl]but-2-enoate (PubChem CID 59951789) has the molecular formula C10H9F3N2O3 and a molecular weight of 262.19 g/mol. Its IUPAC name is methyl (E)-2-[6-oxo-2-(trifluoromethyl)-1H-pyrimidin-5-yl]but-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-[6-oxo-2-(trifluoromethyl)-1H-pyrimidin-5-yl]but-2-enoate
PubChem CID59951789
Molecular FormulaC10H9F3N2O3
Molecular Weight262.19 g/mol
Exact Mass262.06
IUPAC Namemethyl (E)-2-[6-oxo-2-(trifluoromethyl)-1H-pyrimidin-5-yl]but-2-enoate
SMILESC/C=C(/C(=O)OC)c1cnc(C(F)(F)F)[nH]c1=O
InChIInChI=1S/C10H9F3N2O3/c1-3-5(8(17)18-2)6-4-14-9(10(11,12)13)15-7(6)16/h3-4H,1-2H3,(H,14,15,16)/b5-3+
InChIKeyUPEQVYCAFUAATE-HWKANZROSA-N
XLogP1.37
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.19
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (E)-2-(2-methyl-6-oxo-1H-pyrimidin-5-yl)but-2-enoate
CID 59951728
methyl (E)-2-(6-oxo-1H-pyrimidin-5-yl)but-2-enoate
CID 59951819

Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-[6-oxo-2-(trifluoromethyl)-1H-pyrimidin-5-yl]but-2-enoate?
The IUPAC name of methyl (E)-2-[6-oxo-2-(trifluoromethyl)-1H-pyrimidin-5-yl]but-2-enoate (CID 59951789) is methyl (E)-2-[6-oxo-2-(trifluoromethyl)-1H-pyrimidin-5-yl]but-2-enoate.
What is the SMILES notation for methyl (E)-2-[6-oxo-2-(trifluoromethyl)-1H-pyrimidin-5-yl]but-2-enoate?
The canonical SMILES for methyl (E)-2-[6-oxo-2-(trifluoromethyl)-1H-pyrimidin-5-yl]but-2-enoate is C/C=C(/C(=O)OC)c1cnc(C(F)(F)F)[nH]c1=O.
What is the InChIKey of methyl (E)-2-[6-oxo-2-(trifluoromethyl)-1H-pyrimidin-5-yl]but-2-enoate?
The InChIKey is UPEQVYCAFUAATE-HWKANZROSA-N. The full InChI is InChI=1S/C10H9F3N2O3/c1-3-5(8(17)18-2)6-4-14-9(10(11,12)13)15-7(6)16/h3-4H,1-2H3,(H,14,15,16)/b5-3+.
What are the key properties of methyl (E)-2-[6-oxo-2-(trifluoromethyl)-1H-pyrimidin-5-yl]but-2-enoate?
methyl (E)-2-[6-oxo-2-(trifluoromethyl)-1H-pyrimidin-5-yl]but-2-enoate has a molecular weight of 262.19 g/mol, XLogP of 1.37, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-[6-oxo-2-(trifluoromethyl)-1H-pyrimidin-5-yl]but-2-enoate is sourced from PubChem (CID 59951789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).