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

C9H7F3N2O2 — CID 170482461

IUPAC4-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]but-3-enal
SMILESO=CCC=Cc1c(C(F)(F)F)nc[nH]c1=O
InChIInChI=1S/C9H7F3N2O2/c10-9(11,12)7-6(3-1-2-4-15)8(16)14-5-13-7/h1,3-5H,2H2,(H,13,14,16)
InChIKeyLLXZZUWHEZXWMT-UHFFFAOYSA-N
MW232.16 g/mol
LogP1.39
Rot. Bonds3

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

4-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]but-3-enal (PubChem CID 170482461) has the molecular formula C9H7F3N2O2 and a molecular weight of 232.16 g/mol. Its IUPAC name is 4-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]but-3-enal.

Molecular Properties

Compound Name4-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]but-3-enal
PubChem CID170482461
Molecular FormulaC9H7F3N2O2
Molecular Weight232.16 g/mol
Exact Mass232.05
IUPAC Name4-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]but-3-enal
SMILESO=CCC=Cc1c(C(F)(F)F)nc[nH]c1=O
InChIInChI=1S/C9H7F3N2O2/c10-9(11,12)7-6(3-1-2-4-15)8(16)14-5-13-7/h1,3-5H,2H2,(H,13,14,16)
InChIKeyLLXZZUWHEZXWMT-UHFFFAOYSA-N
XLogP1.39
TPSA62.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.16
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-prop-2-enyl-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 176190069
5-methyl-4-(3,3,3-trifluoroprop-1-en-2-yl)-1H-pyrimidin-6-one
CID 137262447
5-(3-hydroxyprop-1-enyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 169453848
5-(3-sulfanylprop-1-enyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 169455771
3-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]prop-2-enal
CID 169459590
5-(3-azidoprop-1-enyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 169462315
5-(3-aminoprop-1-enyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 169464105
N-[3-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]prop-2-enyl]acetamide
CID 169466068
5-[3-(methylamino)prop-1-enyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 169474177
5-(3-bromoprop-1-enyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 169476050
5-(3-chloroprop-1-enyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 169477901
3-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]prop-2-enamide
CID 169482312

Frequently Asked Questions

What is the IUPAC name of 4-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]but-3-enal?
The IUPAC name of 4-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]but-3-enal (CID 170482461) is 4-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]but-3-enal.
What is the SMILES notation for 4-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]but-3-enal?
The canonical SMILES for 4-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]but-3-enal is O=CCC=Cc1c(C(F)(F)F)nc[nH]c1=O.
What is the InChIKey of 4-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]but-3-enal?
The InChIKey is LLXZZUWHEZXWMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F3N2O2/c10-9(11,12)7-6(3-1-2-4-15)8(16)14-5-13-7/h1,3-5H,2H2,(H,13,14,16).
What are the key properties of 4-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]but-3-enal?
4-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]but-3-enal has a molecular weight of 232.16 g/mol, XLogP of 1.39, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]but-3-enal is sourced from PubChem (CID 170482461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).