ethyl 4-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]but-3-enoate

C11H11F3N2O3 — CID 170796748

IUPACethyl 4-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]but-3-enoate
SMILESCCOC(=O)CC=Cc1c(C(F)(F)F)nc[nH]c1=O
InChIInChI=1S/C11H11F3N2O3/c1-2-19-8(17)5-3-4-7-9(11(12,13)14)15-6-16-10(7)18/h3-4,6H,2,5H2,1H3,(H,15,16,18)
InChIKeyRCTUOMAPOYACKV-UHFFFAOYSA-N
MW276.21 g/mol
LogP1.76
Rot. Bonds4

About ethyl 4-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]but-3-enoate

ethyl 4-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]but-3-enoate (PubChem CID 170796748) has the molecular formula C11H11F3N2O3 and a molecular weight of 276.21 g/mol. Its IUPAC name is ethyl 4-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]but-3-enoate.

Molecular Properties

Compound Nameethyl 4-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]but-3-enoate
PubChem CID170796748
Molecular FormulaC11H11F3N2O3
Molecular Weight276.21 g/mol
Exact Mass276.07
IUPAC Nameethyl 4-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]but-3-enoate
SMILESCCOC(=O)CC=Cc1c(C(F)(F)F)nc[nH]c1=O
InChIInChI=1S/C11H11F3N2O3/c1-2-19-8(17)5-3-4-7-9(11(12,13)14)15-6-16-10(7)18/h3-4,6H,2,5H2,1H3,(H,15,16,18)
InChIKeyRCTUOMAPOYACKV-UHFFFAOYSA-N
XLogP1.76
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.21
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]prop-2-enal
CID 169459590
5-[3-(methylamino)prop-1-enyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 169474177
methyl 3-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]prop-2-enoate
CID 169479438
ethyl 3-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]prop-2-enoate
CID 169480814
5-(4-hydroxybut-1-enyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 170477164
4-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]but-3-enal
CID 170482461
4-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]but-3-enoic acid
CID 170484155
5-[4-(methylamino)but-1-enyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 170496354
methyl 4-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]but-3-enoate
CID 170501498
4-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]but-3-enamide
CID 170798522
4,5-bis[(Z)-prop-1-enyl]-1H-pyrimidin-6-one;methyl acetate
CID 144368856
ethyl 4-(6-oxo-1H-pyrimidin-5-yl)but-3-enoate
CID 170795582

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]but-3-enoate?
The IUPAC name of ethyl 4-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]but-3-enoate (CID 170796748) is ethyl 4-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]but-3-enoate.
What is the SMILES notation for ethyl 4-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]but-3-enoate?
The canonical SMILES for ethyl 4-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]but-3-enoate is CCOC(=O)CC=Cc1c(C(F)(F)F)nc[nH]c1=O.
What is the InChIKey of ethyl 4-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]but-3-enoate?
The InChIKey is RCTUOMAPOYACKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3N2O3/c1-2-19-8(17)5-3-4-7-9(11(12,13)14)15-6-16-10(7)18/h3-4,6H,2,5H2,1H3,(H,15,16,18).
What are the key properties of ethyl 4-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]but-3-enoate?
ethyl 4-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]but-3-enoate has a molecular weight of 276.21 g/mol, XLogP of 1.76, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]but-3-enoate is sourced from PubChem (CID 170796748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).