3-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]prop-2-enal

C8H5F3N2O2 — CID 169459590

IUPAC3-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]prop-2-enal
SMILESO=CC=Cc1c(C(F)(F)F)nc[nH]c1=O
InChIInChI=1S/C8H5F3N2O2/c9-8(10,11)6-5(2-1-3-14)7(15)13-4-12-6/h1-4H,(H,12,13,15)
InChIKeyIIQQNBSIMSNKSK-UHFFFAOYSA-N
MW218.13 g/mol
LogP1.00
Rot. Bonds2

About 3-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]prop-2-enal

3-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]prop-2-enal (PubChem CID 169459590) has the molecular formula C8H5F3N2O2 and a molecular weight of 218.13 g/mol. Its IUPAC name is 3-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]prop-2-enal.

Molecular Properties

Compound Name3-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]prop-2-enal
PubChem CID169459590
Molecular FormulaC8H5F3N2O2
Molecular Weight218.13 g/mol
Exact Mass218.03
IUPAC Name3-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]prop-2-enal
SMILESO=CC=Cc1c(C(F)(F)F)nc[nH]c1=O
InChIInChI=1S/C8H5F3N2O2/c9-8(10,11)6-5(2-1-3-14)7(15)13-4-12-6/h1-4H,(H,12,13,15)
InChIKeyIIQQNBSIMSNKSK-UHFFFAOYSA-N
XLogP1.00
TPSA62.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.13
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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-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
3-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]prop-2-enenitrile
CID 169483977
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

Frequently Asked Questions

What is the IUPAC name of 3-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]prop-2-enal?
The IUPAC name of 3-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]prop-2-enal (CID 169459590) is 3-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]prop-2-enal.
What is the SMILES notation for 3-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]prop-2-enal?
The canonical SMILES for 3-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]prop-2-enal is O=CC=Cc1c(C(F)(F)F)nc[nH]c1=O.
What is the InChIKey of 3-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]prop-2-enal?
The InChIKey is IIQQNBSIMSNKSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5F3N2O2/c9-8(10,11)6-5(2-1-3-14)7(15)13-4-12-6/h1-4H,(H,12,13,15).
What are the key properties of 3-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]prop-2-enal?
3-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]prop-2-enal has a molecular weight of 218.13 g/mol, XLogP of 1.00, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]prop-2-enal is sourced from PubChem (CID 169459590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).